MMsINC Database Search


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MMsINC code: MMs00107283

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

n1cc2nnn(c2cc1)Cc1ccccc1

InChI:

InChI=1/C12H10N4/c1-2-4-10(5-3-1)9-16-12-6-7-13-8-11(12)14-15-16/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2409 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -1.56043	SlogP: 2.141	Reactive groups: 0

Topological Properties
Globularity: 0.132224	Sterimol/B1: 2.35668	Sterimol/B2: 3.40095	Sterimol/B3: 4.5738
Sterimol/B4: 5.05489	Sterimol/L: 11.8011

Surface and Volume Properties
Accessible surface: 412.051	Positive charged surface: 244.696	Negative charged surface: 167.355	Volume: 203.375
Hydrophobic surface: 326.717	Hydrophilic surface: 85.334

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.