MMsINC Database Search


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MMsINC code: MMs02318791

Type: Neutral
Formula: C₁₁H₁₂N₄

SMILES:

n1cnc(N)cc1Nc1ccc(cc1)C

InChI:

InChI=1/C11H12N4/c1-8-2-4-9(5-3-8)15-11-6-10(12)13-7-14-11/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)=27.1639 kcal/mol

Physical Properties
Molecular Weight: 200.245 g/mol	logS: -2.72538	SlogP: 2.11082	Reactive groups: 0

Topological Properties
Globularity: 0.0219941	Sterimol/B1: 2.67132	Sterimol/B2: 2.67869	Sterimol/B3: 3.70083
Sterimol/B4: 4.68869	Sterimol/L: 14.0809

Surface and Volume Properties
Accessible surface: 427.465	Positive charged surface: 287.644	Negative charged surface: 139.821	Volume: 199.125
Hydrophobic surface: 272.767	Hydrophilic surface: 154.698

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.