MMsINC Database Search


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MMsINC code: MMs02818142

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

O(CC)C(=O)\C(=C/NC#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H12N4O2/c1-2-19-13(18)9(7-15-8-14)12-16-10-5-3-4-6-11(10)17-12/h3-7,15H,2H2,1H3,(H,16,17)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9539 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -2.82777	SlogP: 1.53758	Reactive groups: 0

Topological Properties
Globularity: 0.0131117	Sterimol/B1: 2.38103	Sterimol/B2: 2.42855	Sterimol/B3: 2.70671
Sterimol/B4: 10.189	Sterimol/L: 13.1458

Surface and Volume Properties
Accessible surface: 494.423	Positive charged surface: 311.769	Negative charged surface: 182.654	Volume: 240.375
Hydrophobic surface: 322.849	Hydrophilic surface: 171.574

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

MMs02818143
PUBCHEM-ZINC01658670