MMsINC Database Search


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MMsINC code: MMs01927032

Type: Neutral
Formula: C₁₈H₁₈N₆O₃

SMILES:

O(C)c1ccccc1Nc1nc(nc(N)c1[N+](=O)[O-])Nc1ccc(cc1)C

InChI:

InChI=1/C18H18N6O3/c1-11-7-9-12(10-8-11)20-18-22-16(19)15(24(25)26)17(23-18)21-13-5-3-4-6-14(13)27-2/h3-10H,1-2H3,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3009 kcal/mol

Physical Properties
Molecular Weight: 366.381 g/mol	logS: -5.78805	SlogP: 3.77122	Reactive groups: 0

Topological Properties
Globularity: 0.0262221	Sterimol/B1: 2.9777	Sterimol/B2: 3.06915	Sterimol/B3: 4.69474
Sterimol/B4: 6.50171	Sterimol/L: 17.9069

Surface and Volume Properties
Accessible surface: 623.281	Positive charged surface: 376.728	Negative charged surface: 246.553	Volume: 331.875
Hydrophobic surface: 432.202	Hydrophilic surface: 191.079

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.