MMsINC Database Search


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MMsINC code: MMs00560939

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O(CC)c1cc(ccc1O)\C=N\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C15H18N4O2/c1-4-21-14-8-12(5-6-13(14)20)9-16-19-15-17-10(2)7-11(3)18-15/h5-9,20H,4H2,1-3H3,(H,17,18,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8003 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -3.15393	SlogP: 2.64374	Reactive groups: 0

Topological Properties
Globularity: 0.00802505	Sterimol/B1: 2.38639	Sterimol/B2: 2.5433	Sterimol/B3: 3.00557
Sterimol/B4: 6.57931	Sterimol/L: 17.7504

Surface and Volume Properties
Accessible surface: 581.699	Positive charged surface: 403.15	Negative charged surface: 178.548	Volume: 281.625
Hydrophobic surface: 425.378	Hydrophilic surface: 156.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.