MMsINC Database Search


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MMsINC code: MMs02509433

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

O(CC)c1cc(ccc1OCC)\C=C/1\C(N=C(N=C\1O)N)=N

InChI:

InChI=1/C15H18N4O3/c1-3-21-11-6-5-9(8-12(11)22-4-2)7-10-13(16)18-15(17)19-14(10)20/h5-8H,3-4H2,1-2H3,(H4,16,17,18,19,20)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5581 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -3.88584	SlogP: 2.12947	Reactive groups: 0

Topological Properties
Globularity: 0.0663403	Sterimol/B1: 1.54128	Sterimol/B2: 3.93492	Sterimol/B3: 5.14359
Sterimol/B4: 7.84947	Sterimol/L: 15.3948

Surface and Volume Properties
Accessible surface: 569.551	Positive charged surface: 422.701	Negative charged surface: 146.85	Volume: 283
Hydrophobic surface: 300.619	Hydrophilic surface: 268.932

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.