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CHEMBLOCK-ZINC02193617

 MMsINC code: MMs00530443
Type: Neutral
Formula: C9H16N4O2
SMILES:   O=C1N(C2NC(=O)NC2N1C)CCCC
InChI:   InChI=1/C9H16N4O2/c1-3-4-5-13-7-6(10-8(14)11-7)12(2)9(13)15/h6-7H,3-5H2,1-2H3,(H2,10,11,14)/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -0.50948  SlogP: 0.1189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131497  Sterimol/B1: 2.41075  Sterimol/B2: 4.22334  Sterimol/B3: 4.60427
  Sterimol/B4: 4.84901  Sterimol/L: 12.4734 
 
 Surface and Volume Properties
  Accessible surface: 419.776  Positive charged surface: 322.192  Negative charged surface: 97.5844  Volume: 201
  Hydrophobic surface: 259.901  Hydrophilic surface: 159.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.