MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00573098

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O(C(=O)c1cccnc1N)Cc1ccccc1C#N

InChI:

InChI=1/C14H11N3O2/c15-8-10-4-1-2-5-11(10)9-19-14(18)12-6-3-7-17-13(12)16/h1-7H,9H2,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0002 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -2.65944	SlogP: 2.15888	Reactive groups: 0

Topological Properties
Globularity: 0.00498209	Sterimol/B1: 2.2126	Sterimol/B2: 2.53667	Sterimol/B3: 2.59218
Sterimol/B4: 7.25301	Sterimol/L: 14.5013

Surface and Volume Properties
Accessible surface: 474.074	Positive charged surface: 273.817	Negative charged surface: 200.256	Volume: 239.125
Hydrophobic surface: 295.231	Hydrophilic surface: 178.843

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.