MMsINC Database Search


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MMsINC code: MMs00122971

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

Oc1ncnc2n(ncc12)Cc1ccc(cc1)C

InChI:

InChI=1/C13H12N4O/c1-9-2-4-10(5-3-9)7-17-12-11(6-16-17)13(18)15-8-14-12/h2-6,8H,7H2,1H3,(H,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1213 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -3.4201	SlogP: 2.15502	Reactive groups: 0

Topological Properties
Globularity: 0.145059	Sterimol/B1: 2.81993	Sterimol/B2: 3.86667	Sterimol/B3: 4.75844
Sterimol/B4: 5.15295	Sterimol/L: 13.7062

Surface and Volume Properties
Accessible surface: 462.538	Positive charged surface: 309.03	Negative charged surface: 147.539	Volume: 229.125
Hydrophobic surface: 320.563	Hydrophilic surface: 141.975

Pharmacophoric Properties
Hydrogen bond donors: 1	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.