MMsINC Database Search


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MMsINC code: MMs02500835

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O1CC(N=C1c1cccnc1\C=N/O)(C)C

InChI:

InChI=1/C11H13N3O2/c1-11(2)7-16-10(14-11)8-4-3-5-12-9(8)6-13-15/h3-6,15H,7H2,1-2H3/b13-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2754 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -1.38075	SlogP: 1.4451	Reactive groups: 0

Topological Properties
Globularity: 0.088344	Sterimol/B1: 2.44393	Sterimol/B2: 4.24396	Sterimol/B3: 4.75634
Sterimol/B4: 5.12049	Sterimol/L: 12.1858

Surface and Volume Properties
Accessible surface: 430.913	Positive charged surface: 311.655	Negative charged surface: 119.257	Volume: 209
Hydrophobic surface: 273.442	Hydrophilic surface: 157.471

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.