MMsINC Database Search


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MMsINC code: MMs00772555

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

OC(=O)c1ccc(N\N=C\c2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C16H14N4O2/c1-20-14-5-3-2-4-13(14)18-15(20)10-17-19-12-8-6-11(7-9-12)16(21)22/h2-10,19H,1H3,(H,21,22)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.228 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.12184	SlogP: 3.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0021585	Sterimol/B1: 2.057	Sterimol/B2: 2.10776	Sterimol/B3: 2.51269
Sterimol/B4: 7.45143	Sterimol/L: 18.0176

Surface and Volume Properties
Accessible surface: 548.047	Positive charged surface: 338.264	Negative charged surface: 209.782	Volume: 278.875
Hydrophobic surface: 388.362	Hydrophilic surface: 159.685

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

MMs00772556
CHEMBRIDGE-ZINC04599456