MMsINC Database Search


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MMsINC code: MMs01747379

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

o1c2c(nc1-c1cc(C)c(N)cc1)cc(N)cc2

InChI:

InChI=1/C14H13N3O/c1-8-6-9(2-4-11(8)16)14-17-12-7-10(15)3-5-13(12)18-14/h2-7H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5886 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -4.30278	SlogP: 2.96762	Reactive groups: 0

Topological Properties
Globularity: 0.0031843	Sterimol/B1: 2.10128	Sterimol/B2: 2.50234	Sterimol/B3: 2.51193
Sterimol/B4: 6.05963	Sterimol/L: 15.4125

Surface and Volume Properties
Accessible surface: 467.227	Positive charged surface: 295.37	Negative charged surface: 171.858	Volume: 230.5
Hydrophobic surface: 317.452	Hydrophilic surface: 149.775

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.