MMsINC Database Search


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MMsINC code: MMs00370306

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

OCCNc1cc(C)c(N=Nc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C15H16N4O3/c1-11-10-13(16-8-9-20)4-7-15(11)18-17-12-2-5-14(6-3-12)19(21)22/h2-7,10,16,20H,8-9H2,1H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7388 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -3.8223	SlogP: 3.72282	Reactive groups: 0

Topological Properties
Globularity: 0.00835412	Sterimol/B1: 2.21198	Sterimol/B2: 2.50879	Sterimol/B3: 2.90752
Sterimol/B4: 7.09193	Sterimol/L: 19.153

Surface and Volume Properties
Accessible surface: 559.441	Positive charged surface: 314.768	Negative charged surface: 244.673	Volume: 280.25
Hydrophobic surface: 407.089	Hydrophilic surface: 152.352

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.