MMsINC Database Search


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MMsINC code: MMs03451010

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

OCc1cc(ccc1)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C13H13N5O/c14-12-11-13(16-7-15-12)18(8-17-11)5-9-2-1-3-10(4-9)6-19/h1-4,7-8,19H,5-6H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5308 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -2.93701	SlogP: 1.4819	Reactive groups: 0

Topological Properties
Globularity: 0.124122	Sterimol/B1: 2.2538	Sterimol/B2: 2.94024	Sterimol/B3: 4.83074
Sterimol/B4: 6.66039	Sterimol/L: 12.8412

Surface and Volume Properties
Accessible surface: 474.705	Positive charged surface: 348.966	Negative charged surface: 125.74	Volume: 239.625
Hydrophobic surface: 251.17	Hydrophilic surface: 223.535

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.