MMsINC Database Search


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MMsINC code: MMs00305380

Type: Ionized
Formula: C₁₄H₁₄N₅O₂-

SMILES:

O=C([O-])c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1

InChI:

InChI=1/C14H15N5O2/c1-8-7-9(2)17-14(16-8)19-13(15)18-11-5-3-10(4-6-11)12(20)21/h3-7H,1-2H3,(H,20,21)(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.56016 kcal/mol

Physical Properties
Molecular Weight: 284.299 g/mol	logS: -3.81404	SlogP: 0.91571	Reactive groups: 0

Topological Properties
Globularity: 0.0369569	Sterimol/B1: 2.93908	Sterimol/B2: 3.61278	Sterimol/B3: 4.62828
Sterimol/B4: 4.67742	Sterimol/L: 17.0585

Surface and Volume Properties
Accessible surface: 539.769	Positive charged surface: 312.335	Negative charged surface: 227.434	Volume: 266.5
Hydrophobic surface: 344.779	Hydrophilic surface: 194.99

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00305379
ASINEX-ZINC04123340