MMsINC Database Search


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MMsINC code: MMs03242295

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

n1ccc(cc1)Cn1nnc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8113 kcal/mol

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

Topological Properties
Globularity: 0.121284	Sterimol/B1: 2.5165	Sterimol/B2: 3.77196	Sterimol/B3: 4.19065
Sterimol/B4: 4.88849	Sterimol/L: 12.3226

Surface and Volume Properties
Accessible surface: 408.356	Positive charged surface: 243.791	Negative charged surface: 164.565	Volume: 205.125
Hydrophobic surface: 324.228	Hydrophilic surface: 84.128

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.