MMsINC Database Search


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MMsINC code: MMs02098996

Type: Neutral
Formula: C₁₃H₁₀N₄

SMILES:

n1c(nccc1-n1cccc1)-c1cccnc1

InChI:

InChI=1/C13H10N4/c1-2-9-17(8-1)12-5-7-15-13(16-12)11-4-3-6-14-10-11/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5136 kcal/mol

Physical Properties
Molecular Weight: 222.251 g/mol	logS: -2.18761	SlogP: 2.3293	Reactive groups: 0

Topological Properties
Globularity: 4.81956e-07	Sterimol/B1: 2.09898	Sterimol/B2: 2.10021	Sterimol/B3: 3.6819
Sterimol/B4: 5.91883	Sterimol/L: 14.3046

Surface and Volume Properties
Accessible surface: 434.018	Positive charged surface: 267.059	Negative charged surface: 161.367	Volume: 216.375
Hydrophobic surface: 351.838	Hydrophilic surface: 82.18

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.