MMsINC Database Search


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MMsINC code: MMs00180376

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O(CC)c1ccc(cc1)-c1n(C)c(nc1)NCc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H20N4O3/c1-3-26-17-9-7-15(8-10-17)18-13-21-19(22(18)2)20-12-14-5-4-6-16(11-14)23(24)25/h4-11,13H,3,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2185 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -5.61221	SlogP: 4.6317	Reactive groups: 0

Topological Properties
Globularity: 0.0397931	Sterimol/B1: 3.38877	Sterimol/B2: 4.29661	Sterimol/B3: 4.69357
Sterimol/B4: 4.90313	Sterimol/L: 21.2784

Surface and Volume Properties
Accessible surface: 630.045	Positive charged surface: 386.735	Negative charged surface: 243.309	Volume: 336.75
Hydrophobic surface: 476.52	Hydrophilic surface: 153.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.