MMsINC Database Search


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MMsINC code: MMs03780735

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

n1cccnc1\N=C\c1ccc(cc1)C

InChI:

InChI=1/C12H11N3/c1-10-3-5-11(6-4-10)9-15-12-13-7-2-8-14-12/h2-9H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0753 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -3.28814	SlogP: 2.53562	Reactive groups: 0

Topological Properties
Globularity: 0.00415294	Sterimol/B1: 2.10285	Sterimol/B2: 2.51223	Sterimol/B3: 3.3697
Sterimol/B4: 4.17866	Sterimol/L: 15.0249

Surface and Volume Properties
Accessible surface: 431.536	Positive charged surface: 289.079	Negative charged surface: 142.457	Volume: 200.625
Hydrophobic surface: 372.956	Hydrophilic surface: 58.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.