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MMsINC code: MMs01685487

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

O=C(N1CCC1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C11H11N3O/c15-11(14-6-3-7-14)10-8-4-1-2-5-9(8)12-13-10/h1-2,4-5H,3,6-7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1168 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -2.21127	SlogP: 1.4088	Reactive groups: 0

Topological Properties
Globularity: 0.0233963	Sterimol/B1: 2.517	Sterimol/B2: 2.73927	Sterimol/B3: 3.00408
Sterimol/B4: 5.55927	Sterimol/L: 13.4551

Surface and Volume Properties
Accessible surface: 403.887	Positive charged surface: 152.192	Negative charged surface: 116.891	Volume: 192.5
Hydrophobic surface: 296.086	Hydrophilic surface: 107.801

Pharmacophoric Properties
Hydrogen bond donors: 2	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.