MMsINC Database Search


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MMsINC code: MMs03018320

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

O(C)c1ccc(OC)cc1CCc1[nH]c2N=C(NC(=O)c2c1)N

InChI:

InChI=1/C16H18N4O3/c1-22-11-5-6-13(23-2)9(7-11)3-4-10-8-12-14(18-10)19-16(17)20-15(12)21/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1045 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -3.01122	SlogP: 1.50664	Reactive groups: 0

Topological Properties
Globularity: 0.0160407	Sterimol/B1: 2.4923	Sterimol/B2: 2.70112	Sterimol/B3: 2.75584
Sterimol/B4: 8.24208	Sterimol/L: 17.5064

Surface and Volume Properties
Accessible surface: 572.438	Positive charged surface: 413.633	Negative charged surface: 158.805	Volume: 292.875
Hydrophobic surface: 366.854	Hydrophilic surface: 205.584

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.