MMsINC Database Search


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MMsINC code: MMs00397598

Type: Ionized
Formula: C₁₉H₂₁N₆O₃+

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])C[NH+]1CCC(n2nnc3c2cccc3)CC1

InChI:

InChI=1/C19H20N6O3/c26-19(20-15-5-1-4-8-18(15)25(27)28)13-23-11-9-14(10-12-23)24-17-7-3-2-6-16(17)21-22-24/h1-8,14H,9-13H2,(H,20,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4576 kcal/mol

Physical Properties
Molecular Weight: 381.416 g/mol	logS: -4.26321	SlogP: 1.2935	Reactive groups: 0

Topological Properties
Globularity: 0.0365863	Sterimol/B1: 2.47026	Sterimol/B2: 4.59662	Sterimol/B3: 4.62408
Sterimol/B4: 4.66754	Sterimol/L: 20.3982

Surface and Volume Properties
Accessible surface: 636.911	Positive charged surface: 356.978	Negative charged surface: 279.933	Volume: 351.125
Hydrophobic surface: 467.644	Hydrophilic surface: 169.267

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

search links for this molecule:

Parent related molecule:

MMs00397597
ASINEX-ZINC04895201