MMsINC Database Search


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MMsINC code: MMs01885938

Type: Neutral
Formula: C₁₈H₁₄N₄O₆

SMILES:

O(C(=O)c1ccc(Nc2c3ncccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C
C

InChI:

InChI=1/C18H14N4O6/c1-2-28-18(23)11-5-7-12(8-6-11)20-17-15(22(26)27)10-14(21(24)25)13-4-3-9-19-16(13)17/h3-10,20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.141 kcal/mol

Physical Properties
Molecular Weight: 382.332 g/mol	logS: -5.88314	SlogP: 3.9715	Reactive groups: 0

Topological Properties
Globularity: 0.171253	Sterimol/B1: 2.99239	Sterimol/B2: 2.99305	Sterimol/B3: 6.54264
Sterimol/B4: 6.98334	Sterimol/L: 16.6367

Surface and Volume Properties
Accessible surface: 601.768	Positive charged surface: 310.88	Negative charged surface: 285.931	Volume: 325.75
Hydrophobic surface: 375.199	Hydrophilic surface: 226.569

Pharmacophoric Properties
Hydrogen bond donors: 1	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.