MMsINC Database Search


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MMsINC code: MMs03481693

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(NC1CCCCC1)\C(=C\c1c2-c([nH]ccc2)nc1)\C#N

InChI:

InChI=1/C17H18N4O/c18-10-12(17(22)21-14-5-2-1-3-6-14)9-13-11-20-16-15(13)7-4-8-19-16/h4,7-9,11,14H,1-3,5-6H2,(H,19,20)(H,21,22)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5898 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -4.63631	SlogP: 2.87038	Reactive groups: 0

Topological Properties
Globularity: 0.0287448	Sterimol/B1: 2.52089	Sterimol/B2: 3.36477	Sterimol/B3: 3.41657
Sterimol/B4: 6.09007	Sterimol/L: 17.7221

Surface and Volume Properties
Accessible surface: 552.529	Positive charged surface: 343.498	Negative charged surface: 203.293	Volume: 289.125
Hydrophobic surface: 395.965	Hydrophilic surface: 156.564

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.