MMsINC Database Search


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MMsINC code: MMs03204968

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

OC(c1cc2[nH]c(nc2cc1)N)c1ccccc1

InChI:

InChI=1/C14H13N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8,13,18H,(H3,15,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9952 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.66612	SlogP: 2.3223	Reactive groups: 0

Topological Properties
Globularity: 0.118019	Sterimol/B1: 2.23252	Sterimol/B2: 3.37292	Sterimol/B3: 5.13487
Sterimol/B4: 5.36824	Sterimol/L: 13.7868

Surface and Volume Properties
Accessible surface: 455.03	Positive charged surface: 266.63	Negative charged surface: 188.401	Volume: 231.125
Hydrophobic surface: 283.055	Hydrophilic surface: 171.975

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.