MMsINC Database Search


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MMsINC code: MMs00599387

Type: Neutral
Formula: C₁₁H₁₂N₄

SMILES:

n1c(cc(nc1N)Nc1ccccc1)C

InChI:

InChI=1/C11H12N4/c1-8-7-10(15-11(12)13-8)14-9-5-3-2-4-6-9/h2-7H,1H3,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3111 kcal/mol

Physical Properties
Molecular Weight: 200.245 g/mol	logS: -2.85533	SlogP: 2.11082	Reactive groups: 0

Topological Properties
Globularity: 0.0329413	Sterimol/B1: 2.63023	Sterimol/B2: 2.67362	Sterimol/B3: 3.07047
Sterimol/B4: 5.6533	Sterimol/L: 13.2918

Surface and Volume Properties
Accessible surface: 421.188	Positive charged surface: 272.228	Negative charged surface: 148.96	Volume: 199.125
Hydrophobic surface: 304.415	Hydrophilic surface: 116.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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.