MMsINC Database Search


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MMsINC code: MMs00298463

Type: Ionized
Formula: C₁₂H₁₅N₄O₃+

SMILES:

OC(CNc1c2ncccc2c([N+](=O)[O-])cc1)C[NH3+]

InChI:

InChI=1/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8946 kcal/mol

Physical Properties
Molecular Weight: 263.277 g/mol	logS: -2.02454	SlogP: 0.1577	Reactive groups: 0

Topological Properties
Globularity: 0.0268337	Sterimol/B1: 2.79916	Sterimol/B2: 2.84068	Sterimol/B3: 2.93651
Sterimol/B4: 7.23248	Sterimol/L: 14.8253

Surface and Volume Properties
Accessible surface: 478.132	Positive charged surface: 314.234	Negative charged surface: 159.341	Volume: 239.5
Hydrophobic surface: 267.903	Hydrophilic surface: 210.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00298462
ASINEX-ZINC04046654