MMsINC Database Search


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MMsINC code: MMs00424892

Type: Ionized
Formula: C₁₂H₁₄N₃O₂-

SMILES:

O=C([O-])C(NC=1NCCN=1)Cc1ccccc1

InChI:

InChI=1/C12H15N3O2/c16-11(17)10(15-12-13-6-7-14-12)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)(H2,13,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1537 kcal/mol

Physical Properties
Molecular Weight: 232.263 g/mol	logS: -1.9336	SlogP: -1.10363	Reactive groups: 0

Topological Properties
Globularity: 0.193984	Sterimol/B1: 2.46057	Sterimol/B2: 3.4866	Sterimol/B3: 3.53054
Sterimol/B4: 8.21233	Sterimol/L: 11.106

Surface and Volume Properties
Accessible surface: 439.514	Positive charged surface: 292.606	Negative charged surface: 146.908	Volume: 223.5
Hydrophobic surface: 295.625	Hydrophilic surface: 143.889

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

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Parent related molecule:

MMs00424891
ASINEX-ZINC04992726