MMsINC Database Search


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MMsINC code: MMs01905611

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O(CC)c1ccc(cc1O)\C=N\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C15H18N4O2/c1-4-21-14-6-5-12(8-13(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)=64.7755 kcal/mol

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

Topological Properties
Globularity: 0.00803163	Sterimol/B1: 2.38519	Sterimol/B2: 2.59743	Sterimol/B3: 3.35554
Sterimol/B4: 6.57541	Sterimol/L: 18.116

Surface and Volume Properties
Accessible surface: 581.08	Positive charged surface: 401.167	Negative charged surface: 179.913	Volume: 283.5
Hydrophobic surface: 424.314	Hydrophilic surface: 156.766

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.