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MMsINC code: MMs00427834

Type: Neutral
Formula: C₁₅H₁₄N₄O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ncccn1)c1ccccc1

InChI:

InChI=1/C15H14N4O2/c20-13-9-11(10-19(13)12-5-2-1-3-6-12)14(21)18-15-16-7-4-8-17-15/h1-8,11H,9-10H2,(H,16,17,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0448 kcal/mol

Physical Properties
Molecular Weight: 282.303 g/mol	logS: -2.76925	SlogP: 1.4682	Reactive groups: 0

Topological Properties
Globularity: 0.0994197	Sterimol/B1: 3.00358	Sterimol/B2: 3.61424	Sterimol/B3: 3.7812
Sterimol/B4: 6.58868	Sterimol/L: 15.6247

Surface and Volume Properties
Accessible surface: 508.406	Positive charged surface: 336.305	Negative charged surface: 172.101	Volume: 260.625
Hydrophobic surface: 403.807	Hydrophilic surface: 104.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.