MMsINC Database Search


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MMsINC code: MMs03753034

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(NCCCC)\C(=C\c1cccnc1)\C#N

InChI:

InChI=1/C13H15N3O/c1-2-3-7-16-13(17)12(9-14)8-11-5-4-6-15-10-11/h4-6,8,10H,2-3,7H2,1H3,(H,16,17)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4629 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.20985	SlogP: 1.90488	Reactive groups: 0

Topological Properties
Globularity: 0.0386166	Sterimol/B1: 2.80035	Sterimol/B2: 3.17868	Sterimol/B3: 4.09536
Sterimol/B4: 6.76604	Sterimol/L: 14.9059

Surface and Volume Properties
Accessible surface: 485.763	Positive charged surface: 329.146	Negative charged surface: 156.617	Volume: 233.375
Hydrophobic surface: 348.377	Hydrophilic surface: 137.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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.