MMsINC Database Search


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MMsINC code: MMs02235185

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

OC1(NC(=NC1(O)c1ccccc1)N)c1ccccc1

InChI:

InChI=1/C15H15N3O2/c16-13-17-14(19,11-7-3-1-4-8-11)15(20,18-13)12-9-5-2-6-10-12/h1-10,19-20H,(H3,16,17,18)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5427 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.19657	SlogP: 1.2179	Reactive groups: 0

Topological Properties
Globularity: 0.107555	Sterimol/B1: 3.28758	Sterimol/B2: 3.73037	Sterimol/B3: 3.96407
Sterimol/B4: 7.44644	Sterimol/L: 13.2227

Surface and Volume Properties
Accessible surface: 474.63	Positive charged surface: 292.484	Negative charged surface: 182.146	Volume: 253.25
Hydrophobic surface: 315.789	Hydrophilic surface: 158.841

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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: no related molecules available.