MMsINC Database Search


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MMsINC code: MMs03658133

Type: Neutral
Formula: C₁₉H₁₄N₄O₂

SMILES:

O(CC#N)c1cc(ccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H14N4O2/c1-24-17-7-6-13(11-18(17)25-9-8-20)10-14(12-21)19-22-15-4-2-3-5-16(15)23-19/h2-7,10-11H,9H2,1H3,(H,22,23)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.221 kcal/mol

Physical Properties
Molecular Weight: 330.347 g/mol	logS: -4.74877	SlogP: 3.53807	Reactive groups: 0

Topological Properties
Globularity: 0.15124	Sterimol/B1: 2.40795	Sterimol/B2: 2.53321	Sterimol/B3: 6.04735
Sterimol/B4: 10.3492	Sterimol/L: 15.6974

Surface and Volume Properties
Accessible surface: 574.639	Positive charged surface: 351.682	Negative charged surface: 222.957	Volume: 313.25
Hydrophobic surface: 367.44	Hydrophilic surface: 207.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.