MMsINC Database Search


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MMsINC code: MMs02694844

Type: Neutral
Formula: C₁₃H₁₀N₄O

SMILES:

Oc1ccc(cc1)-c1[nH]nc(n1)-c1cccnc1

InChI:

InChI=1/C13H10N4O/c18-11-5-3-9(4-6-11)12-15-13(17-16-12)10-2-1-7-14-8-10/h1-8,18H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8443 kcal/mol

Physical Properties
Molecular Weight: 238.25 g/mol	logS: -3.73461	SlogP: 2.2393	Reactive groups: 0

Topological Properties
Globularity: 0.00157552	Sterimol/B1: 2.097	Sterimol/B2: 2.24608	Sterimol/B3: 3.74619
Sterimol/B4: 4.32724	Sterimol/L: 15.6714

Surface and Volume Properties
Accessible surface: 449.767	Positive charged surface: 286.927	Negative charged surface: 162.841	Volume: 224.125
Hydrophobic surface: 324.186	Hydrophilic surface: 125.581

Pharmacophoric Properties
Hydrogen bond donors: 3	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.