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SPECS-ZINC02029305

 MMsINC code: MMs03935397
Type: Neutral
Formula: C7H11N3O2
SMILES:   O(C(=O)N(C)C)Cn1ccnc1
InChI:   InChI=1/C7H11N3O2/c1-9(2)7(11)12-6-10-4-3-8-5-10/h3-5H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.513771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: 0.26799  SlogP: 0.8052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946474  Sterimol/B1: 3.20577  Sterimol/B2: 3.33801  Sterimol/B3: 3.84249
  Sterimol/B4: 3.96304  Sterimol/L: 12.3491 
 
 Surface and Volume Properties
  Accessible surface: 381.82  Positive charged surface: 320.113  Negative charged surface: 61.707  Volume: 164.75
  Hydrophobic surface: 299.478  Hydrophilic surface: 82.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.