MMsINC Database Search


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MMsINC code: MMs00841224

Type: Neutral
Formula: C₁₃H₁₃N₅O

SMILES:

O(CC)c1ccc(Nc2ncnc3[nH]cnc23)cc1

InChI:

InChI=1/C13H13N5O/c1-2-19-10-5-3-9(4-6-10)18-13-11-12(15-7-14-11)16-8-17-13/h3-8H,2H2,1H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.595 kcal/mol

Physical Properties
Molecular Weight: 255.281 g/mol	logS: -3.78111	SlogP: 2.4952	Reactive groups: 0

Topological Properties
Globularity: 0.0172965	Sterimol/B1: 2.63215	Sterimol/B2: 2.86637	Sterimol/B3: 4.18326
Sterimol/B4: 4.32852	Sterimol/L: 16.5988

Surface and Volume Properties
Accessible surface: 486.559	Positive charged surface: 361.668	Negative charged surface: 124.891	Volume: 240.375
Hydrophobic surface: 329.658	Hydrophilic surface: 156.901

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.