MMsINC Database Search


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MMsINC code: MMs02620091

Type: Neutral
Formula: C₁₃H₁₅N₅O

SMILES:

O=C(NNc1nc(nc(c1)C)Cc1ccccc1)N

InChI:

InChI=1/C13H15N5O/c1-9-7-12(17-18-13(14)19)16-11(15-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,14,18,19)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5396 kcal/mol

Physical Properties
Molecular Weight: 257.297 g/mol	logS: -2.39373	SlogP: 1.37099	Reactive groups: 0

Topological Properties
Globularity: 0.0968357	Sterimol/B1: 2.13489	Sterimol/B2: 2.94337	Sterimol/B3: 4.29736
Sterimol/B4: 9.15396	Sterimol/L: 13.889

Surface and Volume Properties
Accessible surface: 505.066	Positive charged surface: 317.175	Negative charged surface: 187.891	Volume: 249
Hydrophobic surface: 335.463	Hydrophilic surface: 169.603

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.