MMsINC Database Search


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MMsINC code: MMs00532839

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

n1n(Cc2ccccc2)c(cc1N)C

InChI:

InChI=1/C11H13N3/c1-9-7-11(12)13-14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3077 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -1.82836	SlogP: 2.08842	Reactive groups: 0

Topological Properties
Globularity: 0.143428	Sterimol/B1: 2.10277	Sterimol/B2: 2.9516	Sterimol/B3: 3.89916
Sterimol/B4: 6.54854	Sterimol/L: 11.7218

Surface and Volume Properties
Accessible surface: 404.076	Positive charged surface: 256.721	Negative charged surface: 147.355	Volume: 194.875
Hydrophobic surface: 295.353	Hydrophilic surface: 108.723

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.