MMsINC Database Search


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MMsINC code: MMs03105990

Type: Neutral
Formula: C₁₃H₁₁N₅O

SMILES:

O=C1N(c2nc(ncc2N=C1)Nc1ccccc1)C

InChI:

InChI=1/C13H11N5O/c1-18-11(19)8-14-10-7-15-13(17-12(10)18)16-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6975 kcal/mol

Physical Properties
Molecular Weight: 253.265 g/mol	logS: -3.22284	SlogP: 1.8989	Reactive groups: 0

Topological Properties
Globularity: 0.0224035	Sterimol/B1: 2.06268	Sterimol/B2: 2.42419	Sterimol/B3: 2.89613
Sterimol/B4: 6.34718	Sterimol/L: 14.9211

Surface and Volume Properties
Accessible surface: 459.989	Positive charged surface: 327.738	Negative charged surface: 132.251	Volume: 231.875
Hydrophobic surface: 333.362	Hydrophilic surface: 126.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.