MMsINC Database Search


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MMsINC code: MMs01086493

Type: Neutral
Formula: C₁₂H₁₄N₄O₅

SMILES:

O=C(N)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCCCC1

InChI:

InChI=1/C12H14N4O5/c13-12(17)9-6-8(15(18)19)7-10(16(20)21)11(9)14-4-2-1-3-5-14/h6-7H,1-5H2,(H2,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.573 kcal/mol

Physical Properties
Molecular Weight: 294.267 g/mol	logS: -3.89902	SlogP: 1.5922	Reactive groups: 0

Topological Properties
Globularity: 0.113646	Sterimol/B1: 3.48538	Sterimol/B2: 3.60588	Sterimol/B3: 4.98349
Sterimol/B4: 5.69888	Sterimol/L: 13.4685

Surface and Volume Properties
Accessible surface: 458.957	Positive charged surface: 246.74	Negative charged surface: 212.217	Volume: 244.875
Hydrophobic surface: 223.756	Hydrophilic surface: 235.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.