MMsINC Database Search


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MMsINC code: MMs00096302

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O(CC)c1ccc(cc1)\C=N\c1cc2ncn(c2cc1)C

InChI:

InChI=1/C17H17N3O/c1-3-21-15-7-4-13(5-8-15)11-18-14-6-9-17-16(10-14)19-12-20(17)2/h4-12H,3H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2153 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.00092	SlogP: 4.0818	Reactive groups: 0

Topological Properties
Globularity: 0.0154458	Sterimol/B1: 2.57222	Sterimol/B2: 2.99531	Sterimol/B3: 3.39896
Sterimol/B4: 4.6956	Sterimol/L: 19.3238

Surface and Volume Properties
Accessible surface: 561.199	Positive charged surface: 387.181	Negative charged surface: 174.017	Volume: 283.125
Hydrophobic surface: 486.262	Hydrophilic surface: 74.937

Pharmacophoric Properties
Hydrogen bond donors: 0	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.