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ASINEX-ZINC01646905

 MMsINC code: MMs00255552
Type: Neutral
Formula: C11H17N5O3
SMILES:   O=C1N(CCNCCO)C(=O)N(c2ncn(c12)C)C
InChI:   InChI=1/C11H17N5O3/c1-14-7-13-9-8(14)10(18)16(11(19)15(9)2)5-3-12-4-6-17/h7,12,17H,3-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.85312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.289 g/mol  logS: -0.25273  SlogP: -0.6268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492992  Sterimol/B1: 1.969  Sterimol/B2: 2.9428  Sterimol/B3: 3.2449
  Sterimol/B4: 8.19832  Sterimol/L: 15.0324 
 
 Surface and Volume Properties
  Accessible surface: 500.259  Positive charged surface: 422.036  Negative charged surface: 78.2231  Volume: 246.375
  Hydrophobic surface: 347.453  Hydrophilic surface: 152.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00255553
ASINEX-ZINC01646905