MMsINC Database Search


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MMsINC code: MMs02746906

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1ccccc1-n1c2c(nc1)cc(N)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0725 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.29371	SlogP: 2.6163	Reactive groups: 0

Topological Properties
Globularity: 0.126304	Sterimol/B1: 2.16153	Sterimol/B2: 2.49957	Sterimol/B3: 4.41129
Sterimol/B4: 6.93418	Sterimol/L: 13.5012

Surface and Volume Properties
Accessible surface: 458.427	Positive charged surface: 309.244	Negative charged surface: 149.183	Volume: 235.5
Hydrophobic surface: 367.317	Hydrophilic surface: 91.11

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