MMsINC Database Search


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MMsINC code: MMs00841303

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

OCCN(c1ccccc1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C13H13N5O/c19-7-6-18(10-4-2-1-3-5-10)13-11-12(15-8-14-11)16-9-17-13/h1-5,8-9,19H,6-7H2,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4983 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -3.33193	SlogP: 1.4833	Reactive groups: 0

Topological Properties
Globularity: 0.242894	Sterimol/B1: 2.70052	Sterimol/B2: 4.3289	Sterimol/B3: 4.48803
Sterimol/B4: 7.41245	Sterimol/L: 12.3334

Surface and Volume Properties
Accessible surface: 462.154	Positive charged surface: 343.386	Negative charged surface: 118.768	Volume: 236.75
Hydrophobic surface: 323.505	Hydrophilic surface: 138.649

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.