MMsINC Database Search


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MMsINC code: MMs00386881

Type: Neutral
Formula: C₁₂H₁₂N₄O₅

SMILES:

OCCCNc1c2ncccc2c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C12H12N4O5/c17-6-2-5-14-12-10(16(20)21)7-9(15(18)19)8-3-1-4-13-11(8)12/h1,3-4,7,14,17H,2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.359 kcal/mol

Physical Properties
Molecular Weight: 292.251 g/mol	logS: -3.34957	SlogP: 1.8455	Reactive groups: 0

Topological Properties
Globularity: 0.0606369	Sterimol/B1: 2.52694	Sterimol/B2: 2.94263	Sterimol/B3: 3.38639
Sterimol/B4: 8.72477	Sterimol/L: 14.37

Surface and Volume Properties
Accessible surface: 479.39	Positive charged surface: 259.25	Negative charged surface: 214.732	Volume: 241.125
Hydrophobic surface: 258.475	Hydrophilic surface: 220.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.