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ASINEX-ZINC04370760

 MMsINC code: MMs00327690
Type: Ionized
Formula: C19H20N5O4-
SMILES:   O=C1N(CC(=O)[O-])C(=O)N(c2nc3n(c12)CC(CN3c1cc(ccc1)C)C)C
InChI:   InChI=1/C19H21N5O4/c1-11-5-4-6-13(7-11)22-8-12(2)9-23-15-16(20-18(22)23)21(3)19(28)24(17(15)27)10-14(25)26/h4-7,12H,8-10H2,1-3H3,(H,25,26)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.4 g/mol  logS: -4.32393  SlogP: 1.00762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046208  Sterimol/B1: 2.43424  Sterimol/B2: 4.482  Sterimol/B3: 4.9211
  Sterimol/B4: 7.03012  Sterimol/L: 17.8405 
 
 Surface and Volume Properties
  Accessible surface: 621.001  Positive charged surface: 399.661  Negative charged surface: 221.339  Volume: 349.25
  Hydrophobic surface: 430.828  Hydrophilic surface: 190.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00327689
ASINEX-ZINC04370760