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MMsINC code: MMs02181096

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C1N(c2c(-c3[nH]ncc13)cccc2)CC

InChI:

InChI=1/C12H11N3O/c1-2-15-10-6-4-3-5-8(10)11-9(12(15)16)7-13-14-11/h3-7H,2H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5157 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -2.76181	SlogP: 2.0568	Reactive groups: 0

Topological Properties
Globularity: 0.0636408	Sterimol/B1: 2.07635	Sterimol/B2: 3.43513	Sterimol/B3: 3.9417
Sterimol/B4: 6.78694	Sterimol/L: 11.0578

Surface and Volume Properties
Accessible surface: 402.324	Positive charged surface: 246.374	Negative charged surface: 155.95	Volume: 200.875
Hydrophobic surface: 283.169	Hydrophilic surface: 119.155

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.