MMsINC Database Search


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MMsINC code: MMs00826933

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

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

InChI:

InChI=1/C17H16N4O2/c1-11(16-18-14-5-3-4-6-15(14)21(16)2)19-20-13-9-7-12(8-10-13)17(22)23/h3-10,20H,1-2H3,(H,22,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1736 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.428	SlogP: 3.4668	Reactive groups: 0

Topological Properties
Globularity: 0.00458103	Sterimol/B1: 1.969	Sterimol/B2: 2.50139	Sterimol/B3: 2.51229
Sterimol/B4: 7.51865	Sterimol/L: 18.094

Surface and Volume Properties
Accessible surface: 555.221	Positive charged surface: 329.939	Negative charged surface: 225.282	Volume: 295.125
Hydrophobic surface: 420.281	Hydrophilic surface: 134.94

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

MMs00826934
CHEMBRIDGE-ZINC05015352