MMsINC Database Search


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MMsINC code: MMs02581899

Type: Neutral
Formula: C₁₅H₁₁N₅O₅

SMILES:

O=C(NCc1[nH]c2c(n1)cccc2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c
1

InChI:

InChI=1/C15H11N5O5/c21-15(9-5-10(19(22)23)7-11(6-9)20(24)25)16-8-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8H2,(H,16,21)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8838 kcal/mol

Physical Properties
Molecular Weight: 341.283 g/mol	logS: -5.13089	SlogP: 2.5757	Reactive groups: 0

Topological Properties
Globularity: 0.044565	Sterimol/B1: 3.24721	Sterimol/B2: 4.61443	Sterimol/B3: 4.80246
Sterimol/B4: 5.38956	Sterimol/L: 17.5509

Surface and Volume Properties
Accessible surface: 567.511	Positive charged surface: 240.43	Negative charged surface: 327.081	Volume: 280.5
Hydrophobic surface: 304.383	Hydrophilic surface: 263.128

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.