MMsINC Database Search


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MMsINC code: MMs02818724

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1cnc2n(ccc2c1N)Cc1ccccc1

InChI:

InChI=1/C13H12N4/c14-12-11-6-7-17(13(11)16-9-15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5013 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -3.50875	SlogP: 2.3282	Reactive groups: 0

Topological Properties
Globularity: 0.129634	Sterimol/B1: 2.18756	Sterimol/B2: 4.15826	Sterimol/B3: 5.02705
Sterimol/B4: 5.04544	Sterimol/L: 12.6903

Surface and Volume Properties
Accessible surface: 437.376	Positive charged surface: 281.77	Negative charged surface: 150.03	Volume: 221.125
Hydrophobic surface: 288.266	Hydrophilic surface: 149.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.