MMsINC Database Search


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MMsINC code: MMs03204006

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

ONc1nc2c3cc(cnc3ccc2n1C)C

InChI:

InChI=1/C12H12N4O/c1-7-5-8-9(13-6-7)3-4-10-11(8)14-12(15-17)16(10)2/h3-6,17H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8401 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -2.57361	SlogP: 2.59022	Reactive groups: 0

Topological Properties
Globularity: 0.0108926	Sterimol/B1: 2.10306	Sterimol/B2: 2.51199	Sterimol/B3: 3.76443
Sterimol/B4: 6.54978	Sterimol/L: 12.8611

Surface and Volume Properties
Accessible surface: 441.134	Positive charged surface: 298.156	Negative charged surface: 137.386	Volume: 214.625
Hydrophobic surface: 303.444	Hydrophilic surface: 137.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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.