MMsINC Database Search


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MMsINC code: MMs02795811

Type: Neutral
Formula: C₁₁H₈N₄

SMILES:

n1cnc2c(cccc2)c1-n1ccnc1

InChI:

InChI=1/C11H8N4/c1-2-4-10-9(3-1)11(14-7-13-10)15-6-5-12-8-15/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6962 kcal/mol

Physical Properties
Molecular Weight: 196.213 g/mol	logS: -2.76777	SlogP: 1.8155	Reactive groups: 0

Topological Properties
Globularity: 0.0272525	Sterimol/B1: 2.3297	Sterimol/B2: 2.55913	Sterimol/B3: 2.9668
Sterimol/B4: 7.19961	Sterimol/L: 11.9727

Surface and Volume Properties
Accessible surface: 378.154	Positive charged surface: 243.12	Negative charged surface: 129.78	Volume: 185.625
Hydrophobic surface: 268.946	Hydrophilic surface: 109.208

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.