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MMsINC code: MMs02195273

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O=C(Nc1ccc(cc1)C)c1nn(cc1N)C

InChI:

InChI=1/C12H14N4O/c1-8-3-5-9(6-4-8)14-12(17)11-10(13)7-16(2)15-11/h3-7H,13H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9694 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -2.03264	SlogP: 1.92222	Reactive groups: 0

Topological Properties
Globularity: 0.0210354	Sterimol/B1: 2.58491	Sterimol/B2: 2.69658	Sterimol/B3: 4.08101
Sterimol/B4: 4.46232	Sterimol/L: 15.1618

Surface and Volume Properties
Accessible surface: 473.136	Positive charged surface: 325.859	Negative charged surface: 147.277	Volume: 224
Hydrophobic surface: 338.077	Hydrophilic surface: 135.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.