MMsINC Database Search


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MMsINC code: MMs02820084

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1ccncc1

InChI:

InChI=1/C14H11N3/c1-2-4-14-13(3-1)11(10-17-14)9-16-12-5-7-15-8-6-12/h1-10,17H/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7456 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -2.34138	SlogP: 3.3135	Reactive groups: 0

Topological Properties
Globularity: 0.03052	Sterimol/B1: 2.43048	Sterimol/B2: 2.5441	Sterimol/B3: 3.1362
Sterimol/B4: 6.84218	Sterimol/L: 13.8331

Surface and Volume Properties
Accessible surface: 447.563	Positive charged surface: 280.432	Negative charged surface: 161.288	Volume: 220.5
Hydrophobic surface: 366.951	Hydrophilic surface: 80.612

Pharmacophoric Properties
Hydrogen bond donors: 1	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.