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MMsINC code: MMs03911707

Type: Ionized
Formula: C₁₁H₁₄N₃O₂+

SMILES:

O=C(NO)C([NH3+])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H13N3O2/c12-9(11(15)14-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2,(H,14,15)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7738 kcal/mol

Physical Properties
Molecular Weight: 220.252 g/mol	logS: -1.45873	SlogP: -0.17373	Reactive groups: 0

Topological Properties
Globularity: 0.0822359	Sterimol/B1: 2.41958	Sterimol/B2: 2.52606	Sterimol/B3: 4.13394
Sterimol/B4: 6.24451	Sterimol/L: 13.8733

Surface and Volume Properties
Accessible surface: 430.977	Positive charged surface: 264.679	Negative charged surface: 162.577	Volume: 209.875
Hydrophobic surface: 221.598	Hydrophilic surface: 209.379

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03911706
SIAL-ZINC00009567