MMsINC Database Search


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MMsINC code: MMs02176098

Type: Neutral
Formula: C₁₅H₁₄N₈O₅

SMILES:

O=C(NCCCn1c2ncnc(N)c2nc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c
1

InChI:

InChI=1/C15H14N8O5/c16-13-12-14(19-7-18-13)21(8-20-12)3-1-2-17-15(24)9-4-10(22(25)26)6-11(5-9)23(27)28/h4-8H,1-3H2,(H,17,24)(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.468 kcal/mol

Physical Properties
Molecular Weight: 386.328 g/mol	logS: -5.12079	SlogP: 1.3114	Reactive groups: 0

Topological Properties
Globularity: 0.0483396	Sterimol/B1: 3.29194	Sterimol/B2: 4.44853	Sterimol/B3: 4.52084
Sterimol/B4: 6.66554	Sterimol/L: 19.5001

Surface and Volume Properties
Accessible surface: 626.066	Positive charged surface: 350.065	Negative charged surface: 276.001	Volume: 318.375
Hydrophobic surface: 261.005	Hydrophilic surface: 365.061

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.