MMsINC Database Search


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MMsINC code: MMs02814236

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O(CC=C)c1ccc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C15H18N4O2/c1-3-6-21-12-5-4-10(8-13(12)20-2)7-11-9-18-15(17)19-14(11)16/h3-5,8-9H,1,6-7H2,2H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5117 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -3.04242	SlogP: 1.80517	Reactive groups: 0

Topological Properties
Globularity: 0.114431	Sterimol/B1: 2.34472	Sterimol/B2: 4.01519	Sterimol/B3: 4.18803
Sterimol/B4: 8.4311	Sterimol/L: 16.4261

Surface and Volume Properties
Accessible surface: 546.538	Positive charged surface: 397.662	Negative charged surface: 148.876	Volume: 277.75
Hydrophobic surface: 306.364	Hydrophilic surface: 240.174

Pharmacophoric Properties
Hydrogen bond donors: 2	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.