MMsINC Database Search


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MMsINC code: MMs02825053

Type: Neutral
Formula: C₁₃H₁₀N₄O

SMILES:

O=C1N(C(=Nc2c1cccc2)C)c1ncccn1

InChI:

InChI=1/C13H10N4O/c1-9-16-11-6-3-2-5-10(11)12(18)17(9)13-14-7-4-8-15-13/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9869 kcal/mol

Physical Properties
Molecular Weight: 238.25 g/mol	logS: -3.42128	SlogP: 2.1869	Reactive groups: 0

Topological Properties
Globularity: 0.00558402	Sterimol/B1: 2.37373	Sterimol/B2: 2.37637	Sterimol/B3: 2.46093
Sterimol/B4: 6.77631	Sterimol/L: 14.0243

Surface and Volume Properties
Accessible surface: 427.563	Positive charged surface: 284.383	Negative charged surface: 143.18	Volume: 220.125
Hydrophobic surface: 365.325	Hydrophilic surface: 62.238

Pharmacophoric Properties
Hydrogen bond donors: 0	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.