MMsINC Database Search


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MMsINC code: MMs01805815

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

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

InChI:

InChI=1/C18H18N4O3/c1-11(2)16(17-19-14-8-3-4-9-15(14)20-17)21-18(23)12-6-5-7-13(10-12)22(24)25/h3-11,16H,1-2H3,(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)=78.5096 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -5.07141	SlogP: 3.6937	Reactive groups: 0

Topological Properties
Globularity: 0.107373	Sterimol/B1: 2.14652	Sterimol/B2: 3.62633	Sterimol/B3: 5.95338
Sterimol/B4: 6.58943	Sterimol/L: 17.5116

Surface and Volume Properties
Accessible surface: 577.563	Positive charged surface: 304.04	Negative charged surface: 273.523	Volume: 312.5
Hydrophobic surface: 403.817	Hydrophilic surface: 173.746

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.