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CHEMDIV-ZINC00159334

 MMsINC code: MMs00835018
Type: Neutral
Formula: C13H19N5O3
SMILES:   O1CCN(CC1)CCn1c2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C13H19N5O3/c1-15-11-10(12(19)16(2)13(15)20)18(9-14-11)4-3-17-5-7-21-8-6-17/h9H,3-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.327 g/mol  logS: -0.8777  SlogP: 0.1235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669459  Sterimol/B1: 3.12236  Sterimol/B2: 3.48803  Sterimol/B3: 3.58029
  Sterimol/B4: 6.31583  Sterimol/L: 14.8699 
 
 Surface and Volume Properties
  Accessible surface: 508.738  Positive charged surface: 443.421  Negative charged surface: 65.3169  Volume: 270.625
  Hydrophobic surface: 410.482  Hydrophilic surface: 98.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00835019
CHEMDIV-ZINC00159334