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FDA-ZINC00000843

 MMsINC code: MMs01724827
Type: Neutral
Formula: C13H21N5O4
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CN(CCO)C)C
InChI:   InChI=1/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.342 g/mol  logS: -0.18114  SlogP: -0.9237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115464  Sterimol/B1: 2.71473  Sterimol/B2: 4.07183  Sterimol/B3: 4.69476
  Sterimol/B4: 6.69472  Sterimol/L: 14.7893 
 
 Surface and Volume Properties
  Accessible surface: 543.571  Positive charged surface: 465.138  Negative charged surface: 78.4331  Volume: 285.5
  Hydrophobic surface: 389.072  Hydrophilic surface: 154.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01724828
FDA-ZINC00000843