MMsINC Database Search


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MMsINC code: MMs00415423

Type: Neutral
Formula: C₁₃H₁₄N₆O

SMILES:

OCCNc1ncnc2n(nnc12)Cc1ccccc1

InChI:

InChI=1/C13H14N6O/c20-7-6-14-12-11-13(16-9-15-12)19(18-17-11)8-10-4-2-1-3-5-10/h1-5,9,20H,6-8H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.301 kcal/mol

Physical Properties
Molecular Weight: 270.296 g/mol	logS: -2.39111	SlogP: 0.9402	Reactive groups: 0

Topological Properties
Globularity: 0.0974595	Sterimol/B1: 2.3503	Sterimol/B2: 3.43098	Sterimol/B3: 5.49741
Sterimol/B4: 5.74571	Sterimol/L: 15.1364

Surface and Volume Properties
Accessible surface: 507.976	Positive charged surface: 347.52	Negative charged surface: 160.456	Volume: 254
Hydrophobic surface: 321.648	Hydrophilic surface: 186.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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.