MMsINC Database Search


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MMsINC code: MMs00504147

Type: Neutral
Formula: C₁₅H₁₄N₆O

SMILES:

O(c1ccc(cc1)-c1nc(nc(n1)N)N)c1ccc(N)cc1

InChI:

InChI=1/C15H14N6O/c16-10-3-7-12(8-4-10)22-11-5-1-9(2-6-11)13-19-14(17)21-15(18)20-13/h1-8H,16H2,(H4,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.47513 kcal/mol

Physical Properties
Molecular Weight: 294.318 g/mol	logS: -5.28469	SlogP: 2.0775	Reactive groups: 0

Topological Properties
Globularity: 0.0598102	Sterimol/B1: 2.38039	Sterimol/B2: 4.12172	Sterimol/B3: 4.52377
Sterimol/B4: 4.96016	Sterimol/L: 16.6479

Surface and Volume Properties
Accessible surface: 539.87	Positive charged surface: 356.572	Negative charged surface: 178.57	Volume: 273
Hydrophobic surface: 278.966	Hydrophilic surface: 260.904

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