MMsINC Database Search


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MMsINC code: MMs02322365

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

Oc1ccc(NCc2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C14H13N3O/c18-11-7-5-10(6-8-11)15-9-14-16-12-3-1-2-4-13(12)17-14/h1-8,15,18H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1676 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.83881	SlogP: 3.147	Reactive groups: 0

Topological Properties
Globularity: 0.0543323	Sterimol/B1: 2.87254	Sterimol/B2: 3.26552	Sterimol/B3: 3.52183
Sterimol/B4: 4.18368	Sterimol/L: 16.3841

Surface and Volume Properties
Accessible surface: 482.088	Positive charged surface: 289.263	Negative charged surface: 192.825	Volume: 232.375
Hydrophobic surface: 361.305	Hydrophilic surface: 120.783

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.