MMsINC Database Search


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MMsINC code: MMs00490996

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c2cc(N)ccc2n(c1)C(C)c1ccccc1

InChI:

InChI=1/C15H15N3/c1-11(12-5-3-2-4-6-12)18-10-17-14-9-13(16)7-8-15(14)18/h2-11H,16H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5756 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.51458	SlogP: 3.3233	Reactive groups: 0

Topological Properties
Globularity: 0.160593	Sterimol/B1: 2.14374	Sterimol/B2: 2.85717	Sterimol/B3: 5.40846
Sterimol/B4: 5.79432	Sterimol/L: 13.8998

Surface and Volume Properties
Accessible surface: 463.04	Positive charged surface: 280.885	Negative charged surface: 182.155	Volume: 241.375
Hydrophobic surface: 354.821	Hydrophilic surface: 108.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.