MMsINC Database Search


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MMsINC code: MMs01903918

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O=C(NC(CCC)c1[nH]c2c(n1)cccc2)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H18N4O3/c1-2-6-16(17-19-14-9-3-4-10-15(14)20-17)21-18(23)12-7-5-8-13(11-12)22(24)25/h3-5,7-11,16H,2,6H2,1H3,(H,19,20)(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.776 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -5.38486	SlogP: 3.8378	Reactive groups: 0

Topological Properties
Globularity: 0.092207	Sterimol/B1: 2.12514	Sterimol/B2: 2.96905	Sterimol/B3: 4.88706
Sterimol/B4: 9.1245	Sterimol/L: 17.5281

Surface and Volume Properties
Accessible surface: 601.716	Positive charged surface: 325.115	Negative charged surface: 276.602	Volume: 317
Hydrophobic surface: 431.687	Hydrophilic surface: 170.029

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.