MMsINC Database Search


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MMsINC code: MMs01066762

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1c2CCCCc2ccc1)c1[nH]nc(c1)C

InChI:

InChI=1/C15H17N3O/c1-10-9-14(18-17-10)15(19)16-13-8-4-6-11-5-2-3-7-12(11)13/h4,6,8-9H,2-3,5,7H2,1H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1971 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.82001	SlogP: 2.84916	Reactive groups: 0

Topological Properties
Globularity: 0.0291911	Sterimol/B1: 2.78362	Sterimol/B2: 2.99837	Sterimol/B3: 4.2372
Sterimol/B4: 5.82516	Sterimol/L: 15.1969

Surface and Volume Properties
Accessible surface: 486.071	Positive charged surface: 314.248	Negative charged surface: 171.823	Volume: 253
Hydrophobic surface: 396.625	Hydrophilic surface: 89.446

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.