MMsINC Database Search


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MMsINC code: MMs02612507

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1cc(cc2c1cccc2)-c1cn(nc1)C(C)C

InChI:

InChI=1/C15H15N3/c1-11(2)18-10-14(9-17-18)13-7-12-5-3-4-6-15(12)16-8-13/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8067 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.38427	SlogP: 3.7747	Reactive groups: 0

Topological Properties
Globularity: 0.0323801	Sterimol/B1: 2.00041	Sterimol/B2: 4.10139	Sterimol/B3: 4.24632
Sterimol/B4: 4.67617	Sterimol/L: 15.407

Surface and Volume Properties
Accessible surface: 480.42	Positive charged surface: 301.767	Negative charged surface: 172.695	Volume: 245.375
Hydrophobic surface: 393.338	Hydrophilic surface: 87.082

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.