MMsINC Database Search


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MMsINC code: MMs00305080

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC([NH2+]CC2)C)cc1

InChI:

InChI=1/C11H15N3O2/c1-9-8-13(7-6-12-9)10-2-4-11(5-3-10)14(15)16/h2-5,9,12H,6-8H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6099 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.32112	SlogP: 0.3667	Reactive groups: 0

Topological Properties
Globularity: 0.0677804	Sterimol/B1: 2.4083	Sterimol/B2: 2.50607	Sterimol/B3: 3.99114
Sterimol/B4: 5.85209	Sterimol/L: 13.5633

Surface and Volume Properties
Accessible surface: 431.608	Positive charged surface: 276.509	Negative charged surface: 155.1	Volume: 215.25
Hydrophobic surface: 282.761	Hydrophilic surface: 148.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00305079
ASINEX-ZINC04118967