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IBS-ZINC03984207

 MMsINC code: MMs01872672
Type: Neutral
Formula: C13H21N5O3
SMILES:   O(CC(O)CNC(C)C)C1=Nc2ncn(c2C(=O)N1C)C
InChI:   InChI=1/C13H21N5O3/c1-8(2)14-5-9(19)6-21-13-16-11-10(12(20)18(13)4)17(3)7-15-11/h7-9,14,19H,5-6H2,1-4H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.60874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.343 g/mol  logS: -1.34351  SlogP: 0.2279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305761  Sterimol/B1: 2.26587  Sterimol/B2: 3.68524  Sterimol/B3: 4.42179
  Sterimol/B4: 5.99769  Sterimol/L: 17.8731 
 
 Surface and Volume Properties
  Accessible surface: 563.919  Positive charged surface: 451.429  Negative charged surface: 112.49  Volume: 284.625
  Hydrophobic surface: 380.446  Hydrophilic surface: 183.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01872673
IBS-ZINC03984207