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MMsINC code: MMs03717772

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(NN\C(=C/C)\C)c1ccc(N)cc1

InChI:

InChI=1/C11H15N3O/c1-3-8(2)13-14-11(15)9-4-6-10(12)7-5-9/h3-7,13H,12H2,1-2H3,(H,14,15)/b8-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8285 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -1.53527	SlogP: 1.4269	Reactive groups: 0

Topological Properties
Globularity: 0.00853502	Sterimol/B1: 2.36658	Sterimol/B2: 2.40042	Sterimol/B3: 2.86579
Sterimol/B4: 5.34353	Sterimol/L: 14.9317

Surface and Volume Properties
Accessible surface: 442.778	Positive charged surface: 270.983	Negative charged surface: 171.795	Volume: 210.25
Hydrophobic surface: 314.302	Hydrophilic surface: 128.476

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.