MMsINC Database Search


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MMsINC code: MMs00270932

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

o1c2c(ncnc2NCCCC(O)=O)c2c1cccc2

InChI:

InChI=1/C14H13N3O3/c18-11(19)6-3-7-15-14-13-12(16-8-17-14)9-4-1-2-5-10(9)20-13/h1-2,4-5,8H,3,6-7H2,(H,18,19)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1578 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.7358	SlogP: 2.6527	Reactive groups: 0

Topological Properties
Globularity: 0.00817959	Sterimol/B1: 2.37441	Sterimol/B2: 2.37714	Sterimol/B3: 4.07781
Sterimol/B4: 5.99014	Sterimol/L: 17.563

Surface and Volume Properties
Accessible surface: 510.112	Positive charged surface: 338.019	Negative charged surface: 166.249	Volume: 246.75
Hydrophobic surface: 312.015	Hydrophilic surface: 198.097

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00270933
ASINEX-ZINC02407023