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MMsINC code: MMs02676349

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C1NC(Cc2[nH]cnc2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C15H16N4O2/c20-14-12(6-10-4-2-1-3-5-10)18-15(21)13(19-14)7-11-8-16-9-17-11/h1-5,8-9,12-13H,6-7H2,(H,16,17)(H,18,21)(H,19,20)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.48 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -2.5004	SlogP: 0.17804	Reactive groups: 0

Topological Properties
Globularity: 0.0998767	Sterimol/B1: 2.69067	Sterimol/B2: 3.51196	Sterimol/B3: 4.19735
Sterimol/B4: 5.12204	Sterimol/L: 15.2371

Surface and Volume Properties
Accessible surface: 496.687	Positive charged surface: 317.243	Negative charged surface: 179.443	Volume: 265.625
Hydrophobic surface: 344.119	Hydrophilic surface: 152.568

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02676350
PUBCHEM-ZINC00402790