MMsINC Database Search


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MMsINC code: MMs00111677

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C1CC(Cc2nc(nc(c12)C)N)c1ccccc1

InChI:

InChI=1/C15H15N3O/c1-9-14-12(18-15(16)17-9)7-11(8-13(14)19)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,16,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3375 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.1513	SlogP: 2.27989	Reactive groups: 0

Topological Properties
Globularity: 0.0838017	Sterimol/B1: 2.53313	Sterimol/B2: 3.68265	Sterimol/B3: 3.80056
Sterimol/B4: 6.96591	Sterimol/L: 14.1985

Surface and Volume Properties
Accessible surface: 469.35	Positive charged surface: 304.528	Negative charged surface: 164.822	Volume: 245.25
Hydrophobic surface: 336.526	Hydrophilic surface: 132.824

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