MMsINC Database Search


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MMsINC code: MMs02672154

Type: Neutral
Formula: C₁₇H₁₃N₇

SMILES:

n1nc(n(Nc2ccncc2)c1-c1ccncc1)-c1ccncc1

InChI:

InChI=1/C17H13N7/c1-7-18-8-2-13(1)16-21-22-17(14-3-9-19-10-4-14)24(16)23-15-5-11-20-12-6-15/h1-12H,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3716 kcal/mol

Physical Properties
Molecular Weight: 315.34 g/mol	logS: -2.99544	SlogP: 2.6723	Reactive groups: 0

Topological Properties
Globularity: 0.128151	Sterimol/B1: 2.54884	Sterimol/B2: 3.33657	Sterimol/B3: 4.61808
Sterimol/B4: 8.37437	Sterimol/L: 14.2473

Surface and Volume Properties
Accessible surface: 529.051	Positive charged surface: 383.199	Negative charged surface: 145.852	Volume: 294.75
Hydrophobic surface: 428.908	Hydrophilic surface: 100.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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.