MMsINC Database Search


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MMsINC code: MMs02135138

Type: Neutral
Formula: C₁₄H₁₀N₄

SMILES:

n1ccnc(c1-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C14H10N4/c1-3-7-15-11(5-1)13-14(18-10-9-17-13)12-6-2-4-8-16-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.584 kcal/mol

Physical Properties
Molecular Weight: 234.262 g/mol	logS: -1.08028	SlogP: 2.6006	Reactive groups: 0

Topological Properties
Globularity: 0.0670543	Sterimol/B1: 2.51244	Sterimol/B2: 3.45931	Sterimol/B3: 4.80534
Sterimol/B4: 7.09672	Sterimol/L: 11.3245

Surface and Volume Properties
Accessible surface: 431.876	Positive charged surface: 302.642	Negative charged surface: 129.234	Volume: 226.875
Hydrophobic surface: 387.309	Hydrophilic surface: 44.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.