MMsINC Database Search


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MMsINC code: MMs00254077

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

n1n(C)c(N)c(-c2ccccc2)c1C

InChI:

InChI=1/C11H13N3/c1-8-10(11(12)14(2)13-8)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2415 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -2.48684	SlogP: 2.33692	Reactive groups: 0

Topological Properties
Globularity: 0.114035	Sterimol/B1: 2.32404	Sterimol/B2: 2.70452	Sterimol/B3: 3.8066
Sterimol/B4: 6.75477	Sterimol/L: 12.4129

Surface and Volume Properties
Accessible surface: 400.254	Positive charged surface: 268.71	Negative charged surface: 131.545	Volume: 196.375
Hydrophobic surface: 337.763	Hydrophilic surface: 62.491

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