MMsINC Database Search


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MMsINC code: MMs02612094

Type: Neutral
Formula: C₁₉H₁₃N₅

SMILES:

n1c(c(cnc1-c1cccnc1)-c1ccncc1)-c1ccncc1

InChI:

InChI=1/C19H13N5/c1-2-16(12-22-7-1)19-23-13-17(14-3-8-20-9-4-14)18(24-19)15-5-10-21-11-6-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.701 kcal/mol

Physical Properties
Molecular Weight: 311.348 g/mol	logS: -4.02054	SlogP: 3.6626	Reactive groups: 0

Topological Properties
Globularity: 0.0409673	Sterimol/B1: 3.09049	Sterimol/B2: 3.16503	Sterimol/B3: 3.99355
Sterimol/B4: 7.03862	Sterimol/L: 15.2536

Surface and Volume Properties
Accessible surface: 532.344	Positive charged surface: 389.753	Negative charged surface: 130.61	Volume: 297.5
Hydrophobic surface: 460.833	Hydrophilic surface: 71.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.