MMsINC Database Search


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MMsINC code: MMs01086492

Type: Neutral
Formula: C₈H₈N₄O₅

SMILES:

O=C(N)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC

InChI:

InChI=1/C8H8N4O5/c1-10-7-5(8(9)13)2-4(11(14)15)3-6(7)12(16)17/h2-3,10H,1H3,(H2,9,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.155 kcal/mol

Physical Properties
Molecular Weight: 240.175 g/mol	logS: -3.01392	SlogP: 0.6436	Reactive groups: 0

Topological Properties
Globularity: 0.0638444	Sterimol/B1: 2.07499	Sterimol/B2: 3.21983	Sterimol/B3: 5.18028
Sterimol/B4: 5.898	Sterimol/L: 11.3502

Surface and Volume Properties
Accessible surface: 387.87	Positive charged surface: 184.888	Negative charged surface: 202.983	Volume: 183.625
Hydrophobic surface: 131.458	Hydrophilic surface: 256.412

Pharmacophoric Properties
Hydrogen bond donors: 2	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.