MMsINC Database Search


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MMsINC code: MMs02635750

Type: Neutral
Formula: C₁₇H₁₂N₄

SMILES:

n12nc(cc1N=CC=C2c1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H12N4/c1-2-5-13(6-3-1)15-11-17-19-10-8-16(21(17)20-15)14-7-4-9-18-12-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5154 kcal/mol

Physical Properties
Molecular Weight: 272.311 g/mol	logS: -3.80818	SlogP: 3.36749	Reactive groups: 0

Topological Properties
Globularity: 0.0384621	Sterimol/B1: 3.13501	Sterimol/B2: 3.67004	Sterimol/B3: 3.86653
Sterimol/B4: 7.12065	Sterimol/L: 13.9979

Surface and Volume Properties
Accessible surface: 511.775	Positive charged surface: 305.772	Negative charged surface: 206.003	Volume: 266.625
Hydrophobic surface: 441.123	Hydrophilic surface: 70.652

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.