MMsINC Database Search


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MMsINC code: MMs00810248

Type: Neutral
Formula: C₂₃H₁₆N₄O₃

SMILES:

O=C1N(C(c2c1[nH]nc2-c1ccccc1)c1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C23H16N4O3/c28-23-21-19(20(24-25-21)15-8-3-1-4-9-15)22(26(23)17-11-5-2-6-12-17)16-10-7-13-18(14-16)27(29)30/h1-14,22H,(H,24,25)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.431 kcal/mol

Physical Properties
Molecular Weight: 396.406 g/mol	logS: -6.91355	SlogP: 4.8302	Reactive groups: 0

Topological Properties
Globularity: 0.119377	Sterimol/B1: 2.70392	Sterimol/B2: 5.53048	Sterimol/B3: 6.13621
Sterimol/B4: 6.52283	Sterimol/L: 15.5534

Surface and Volume Properties
Accessible surface: 594.17	Positive charged surface: 279.287	Negative charged surface: 314.882	Volume: 358.625
Hydrophobic surface: 420.939	Hydrophilic surface: 173.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.