MMsINC Database Search


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MMsINC code: MMs02953376

Type: Neutral
Formula: C₁₅H₁₆N₃O₇P

SMILES:

P(OC)(OC)(=O)C(Nc1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc
1

InChI:

InChI=1/C15H16N3O7P/c1-24-26(23,25-2)15(11-5-3-7-13(9-11)17(19)20)16-12-6-4-8-14(10-12)18(21)22/h3-10,15-16H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.529 kcal/mol

Physical Properties
Molecular Weight: 381.281 g/mol	logS: -4.43127	SlogP: 3.1249	Reactive groups: 0

Topological Properties
Globularity: 0.180858	Sterimol/B1: 2.51908	Sterimol/B2: 4.27481	Sterimol/B3: 4.38778
Sterimol/B4: 8.34902	Sterimol/L: 15.6961

Surface and Volume Properties
Accessible surface: 603.639	Positive charged surface: 312.344	Negative charged surface: 291.294	Volume: 315.5
Hydrophobic surface: 411.959	Hydrophilic surface: 191.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.