MMsINC Database Search


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MMsINC code: MMs02612077

Type: Neutral
Formula: C₁₈H₁₂N₆

SMILES:

n1c(c(cnc1-c1ncccc1)-c1ncncc1)-c1ccncc1

InChI:

InChI=1/C18H12N6/c1-2-7-21-16(3-1)18-22-11-14(15-6-10-20-12-23-15)17(24-18)13-4-8-19-9-5-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1946 kcal/mol

Physical Properties
Molecular Weight: 312.336 g/mol	logS: -4.11914	SlogP: 3.0576	Reactive groups: 0

Topological Properties
Globularity: 0.040022	Sterimol/B1: 3.16115	Sterimol/B2: 3.23664	Sterimol/B3: 3.85647
Sterimol/B4: 7.07418	Sterimol/L: 15.2459

Surface and Volume Properties
Accessible surface: 542.304	Positive charged surface: 389.737	Negative charged surface: 147.045	Volume: 295.125
Hydrophobic surface: 432.749	Hydrophilic surface: 109.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.