MMsINC Database Search


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MMsINC code: MMs03625940

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

Oc1[nH]c2c(cccc2)c1\C=N\CC(=O)N

InChI:

InChI=1/C11H11N3O2/c12-10(15)6-13-5-8-7-3-1-2-4-9(7)14-11(8)16/h1-5,14,16H,6H2,(H2,12,15)/b13-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9223 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.00353	SlogP: 0.7777	Reactive groups: 0

Topological Properties
Globularity: 0.0302969	Sterimol/B1: 2.50545	Sterimol/B2: 2.93657	Sterimol/B3: 3.2644
Sterimol/B4: 6.28644	Sterimol/L: 14.2726

Surface and Volume Properties
Accessible surface: 434.132	Positive charged surface: 265.709	Negative charged surface: 162.58	Volume: 201.25
Hydrophobic surface: 241.381	Hydrophilic surface: 192.751

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