MMsINC Database Search


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MMsINC code: MMs02138609

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O=C(NCc1ccncc1)\C(=C\c1[nH]ccc1)\C#N

InChI:

InChI=1/C14H12N4O/c15-9-12(8-13-2-1-5-17-13)14(19)18-10-11-3-6-16-7-4-11/h1-8,17H,10H2,(H,18,19)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7407 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -1.52969	SlogP: 1.89948	Reactive groups: 0

Topological Properties
Globularity: 0.0508133	Sterimol/B1: 3.55367	Sterimol/B2: 3.68753	Sterimol/B3: 3.80976
Sterimol/B4: 4.44668	Sterimol/L: 16.0057

Surface and Volume Properties
Accessible surface: 492.324	Positive charged surface: 289.267	Negative charged surface: 203.057	Volume: 244.625
Hydrophobic surface: 342.92	Hydrophilic surface: 149.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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.