MMsINC Database Search


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MMsINC code: MMs01179989

Type: Tautomer
Formula: C₁₉H₁₈N₄O₃

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)c1ncccc1)Cc1nccn1C

InChI:

InChI=1/C19H18N4O3/c1-22-9-8-21-18(22)12-23(19(24)15-4-2-3-7-20-15)11-14-5-6-16-17(10-14)26-13-25-16/h2-10H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.542 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -2.14075	SlogP: 3.2784	Reactive groups: 0

Topological Properties
Globularity: 0.145861	Sterimol/B1: 3.69757	Sterimol/B2: 4.4753	Sterimol/B3: 4.57383
Sterimol/B4: 7.93638	Sterimol/L: 14.1711

Surface and Volume Properties
Accessible surface: 583.391	Positive charged surface: 411.187	Negative charged surface: 172.205	Volume: 329.5
Hydrophobic surface: 464.432	Hydrophilic surface: 118.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01179988
COMGENEX-ZINC06677536