MMsINC Database Search


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MMsINC code: MMs01114493

Type: Neutral
Formula: C₁₇H₁₆N₄O₆

SMILES:

O=C(NC(CNC(=O)c1ccccc1[N+](=O)[O-])C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H16N4O6/c1-11(19-17(23)13-7-3-5-9-15(13)21(26)27)10-18-16(22)12-6-2-4-8-14(12)20(24)25/h2-9,11H,10H2,1H3,(H,18,22)(H,19,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.048 kcal/mol

Physical Properties
Molecular Weight: 372.337 g/mol	logS: -5.37915	SlogP: 2.0513	Reactive groups: 0

Topological Properties
Globularity: 0.205201	Sterimol/B1: 2.3506	Sterimol/B2: 4.21466	Sterimol/B3: 5.32148
Sterimol/B4: 8.95916	Sterimol/L: 13.2541

Surface and Volume Properties
Accessible surface: 606.492	Positive charged surface: 291.214	Negative charged surface: 315.278	Volume: 321.125
Hydrophobic surface: 402.106	Hydrophilic surface: 204.386

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