MMsINC Database Search


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MMsINC code: MMs02239102

Type: Tautomer
Formula: C₁₂H₁₃N₃O

SMILES:

O=C(N)C1N=CC=C1NCc1ccccc1

InChI:

InChI=1/C12H13N3O/c13-12(16)11-10(6-7-14-11)15-8-9-4-2-1-3-5-9/h1-7,11,15H,8H2,(H2,13,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8992 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.25147	SlogP: 0.8648	Reactive groups: 0

Topological Properties
Globularity: 0.111341	Sterimol/B1: 3.34644	Sterimol/B2: 3.66534	Sterimol/B3: 4.35267
Sterimol/B4: 4.36381	Sterimol/L: 12.9676

Surface and Volume Properties
Accessible surface: 445.798	Positive charged surface: 276.056	Negative charged surface: 169.742	Volume: 214.625
Hydrophobic surface: 289.046	Hydrophilic surface: 156.752

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

search links for this molecule:

Parent related molecule:

MMs02239101
NCID-ZINC01581868