MMsINC Database Search


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MMsINC code: MMs02403171

Type: Neutral
Formula: C₁₃H₁₄N₄O₃

SMILES:

O=C1NC=Nc2c1cc([N+](=O)[O-])c(N1CCCCC1)c2

InChI:

InChI=1/C13H14N4O3/c18-13-9-6-12(17(19)20)11(7-10(9)14-8-15-13)16-4-2-1-3-5-16/h6-8H,1-5H2,(H,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6926 kcal/mol

Physical Properties
Molecular Weight: 274.28 g/mol	logS: -3.55952	SlogP: 1.9883	Reactive groups: 0

Topological Properties
Globularity: 0.0919609	Sterimol/B1: 3.58058	Sterimol/B2: 3.6629	Sterimol/B3: 4.10005
Sterimol/B4: 5.97744	Sterimol/L: 13.7199

Surface and Volume Properties
Accessible surface: 461.501	Positive charged surface: 304.238	Negative charged surface: 157.263	Volume: 240.125
Hydrophobic surface: 267.016	Hydrophilic surface: 194.485

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.