MMsINC Database Search


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MMsINC code: MMs02612503

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

n1ccccc1-c1cn(nc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6244 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -1.50639	SlogP: 2.6215	Reactive groups: 0

Topological Properties
Globularity: 0.0586629	Sterimol/B1: 2.02863	Sterimol/B2: 4.11223	Sterimol/B3: 4.38203
Sterimol/B4: 4.63316	Sterimol/L: 13.069

Surface and Volume Properties
Accessible surface: 414.325	Positive charged surface: 278.779	Negative charged surface: 135.547	Volume: 196.625
Hydrophobic surface: 332.637	Hydrophilic surface: 81.688

Pharmacophoric Properties
Hydrogen bond donors: 0	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.