MMsINC Database Search


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MMsINC code: MMs00755677

Type: Neutral
Formula: C₉H₁₂N₄O₄

SMILES:

O=[N+]([O-])c1cc(cc([N+](=O)[O-])c1NCCN)C

InChI:

InChI=1/C9H12N4O4/c1-6-4-7(12(14)15)9(11-3-2-10)8(5-6)13(16)17/h4-5,11H,2-3,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.376 kcal/mol

Physical Properties
Molecular Weight: 240.219 g/mol	logS: -2.92708	SlogP: 1.18202	Reactive groups: 0

Topological Properties
Globularity: 0.0671009	Sterimol/B1: 2.59856	Sterimol/B2: 3.37838	Sterimol/B3: 5.00599
Sterimol/B4: 5.6603	Sterimol/L: 13.0262

Surface and Volume Properties
Accessible surface: 421.556	Positive charged surface: 229.325	Negative charged surface: 192.231	Volume: 203.125
Hydrophobic surface: 209.905	Hydrophilic surface: 211.651

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

MMs00755678
CHEMBRIDGE-ZINC03877757