MMsINC Database Search


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MMsINC code: MMs02141530

Type: Neutral
Formula: C₁₃H₁₅N₅O

SMILES:

O=C(\N=C(\C)/c1cnn(c1C)-c1ccccc1)NN

InChI:

InChI=1/C13H15N5O/c1-9(16-13(19)17-14)12-8-15-18(10(12)2)11-6-4-3-5-7-11/h3-8H,14H2,1-2H3,(H,17,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.424 kcal/mol

Physical Properties
Molecular Weight: 257.297 g/mol	logS: -2.57367	SlogP: 1.57302	Reactive groups: 0

Topological Properties
Globularity: 0.0580633	Sterimol/B1: 2.76689	Sterimol/B2: 3.07235	Sterimol/B3: 4.08512
Sterimol/B4: 5.72999	Sterimol/L: 14.5893

Surface and Volume Properties
Accessible surface: 477.913	Positive charged surface: 284.053	Negative charged surface: 193.86	Volume: 248.25
Hydrophobic surface: 326.119	Hydrophilic surface: 151.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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.