MMsINC Database Search


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MMsINC code: MMs00844902

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(N)c1cccnc1NCc1ccccc1

InChI:

InChI=1/C13H13N3O/c14-12(17)11-7-4-8-15-13(11)16-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8165 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.25448	SlogP: 2.059	Reactive groups: 0

Topological Properties
Globularity: 0.0799432	Sterimol/B1: 3.58891	Sterimol/B2: 3.70295	Sterimol/B3: 4.5324
Sterimol/B4: 5.27555	Sterimol/L: 13.8572

Surface and Volume Properties
Accessible surface: 458.938	Positive charged surface: 295.595	Negative charged surface: 163.343	Volume: 222.5
Hydrophobic surface: 338.802	Hydrophilic surface: 120.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.