MMsINC Database Search


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MMsINC code: MMs00084460

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1cc2[nH]cc(c2cc1)CN(C)C

InChI:

InChI=1/C11H13N3O2/c1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11/h3-6,12H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4316 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -2.33646	SlogP: 2.4041	Reactive groups: 0

Topological Properties
Globularity: 0.0723337	Sterimol/B1: 2.43547	Sterimol/B2: 3.91406	Sterimol/B3: 4.28053
Sterimol/B4: 4.59333	Sterimol/L: 13.2401

Surface and Volume Properties
Accessible surface: 418.112	Positive charged surface: 263.423	Negative charged surface: 150.956	Volume: 206.625
Hydrophobic surface: 287.241	Hydrophilic surface: 130.871

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

MMs00084461
ASINEX-ZINC00174854