MMsINC Database Search


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MMsINC code: MMs00848050

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

n1n(-c2ccccc2C)c(N)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0655 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -2.04479	SlogP: 2.07134	Reactive groups: 0

Topological Properties
Globularity: 0.0871617	Sterimol/B1: 2.10802	Sterimol/B2: 2.22065	Sterimol/B3: 3.73267
Sterimol/B4: 6.67827	Sterimol/L: 12.3974

Surface and Volume Properties
Accessible surface: 402.761	Positive charged surface: 242.973	Negative charged surface: 159.788	Volume: 195
Hydrophobic surface: 345.144	Hydrophilic surface: 57.617

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.