MMsINC Database Search


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MMsINC code: MMs01932233

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

o1c2c(ncnc2Nc2cc(OC)ccc2)c2c1cccc2

InChI:

InChI=1/C17H13N3O2/c1-21-12-6-4-5-11(9-12)20-17-16-15(18-10-19-17)13-7-2-3-8-14(13)22-16/h2-10H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5176 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -5.53051	SlogP: 4.1282	Reactive groups: 0

Topological Properties
Globularity: 0.0182526	Sterimol/B1: 2.10857	Sterimol/B2: 3.11534	Sterimol/B3: 3.56237
Sterimol/B4: 5.96333	Sterimol/L: 16.5261

Surface and Volume Properties
Accessible surface: 528.274	Positive charged surface: 352.361	Negative charged surface: 170.259	Volume: 270.75
Hydrophobic surface: 425.386	Hydrophilic surface: 102.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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.