MMsINC Database Search


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MMsINC code: MMs03481674

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)=79.8037 kcal/mol

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

Topological Properties
Globularity: 0.0973529	Sterimol/B1: 2.37955	Sterimol/B2: 3.23631	Sterimol/B3: 5.27542
Sterimol/B4: 7.40496	Sterimol/L: 14.7812

Surface and Volume Properties
Accessible surface: 544.526	Positive charged surface: 352.444	Negative charged surface: 188.307	Volume: 290
Hydrophobic surface: 392.868	Hydrophilic surface: 151.658

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.