MMsINC Database Search


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MMsINC code: MMs02239101

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C(N)c1[nH]ccc1NCc1ccccc1

InChI:

InChI=1/C12H13N3O/c13-12(16)11-10(6-7-14-11)15-8-9-4-2-1-3-5-9/h1-7,14-15H,8H2,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9097 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -1.7975	SlogP: 1.9921	Reactive groups: 0

Topological Properties
Globularity: 0.0851425	Sterimol/B1: 3.61699	Sterimol/B2: 3.62079	Sterimol/B3: 3.97054
Sterimol/B4: 4.96624	Sterimol/L: 13.1214

Surface and Volume Properties
Accessible surface: 443.923	Positive charged surface: 261.154	Negative charged surface: 182.768	Volume: 213.375
Hydrophobic surface: 277.91	Hydrophilic surface: 166.013

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02239103
NCID-ZINC01581868