MMsINC Database Search


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MMsINC code: MMs01925823

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

o1c2c(ncnc2N2CCCC2)c2c1cccc2

InChI:

InChI=1/C14H13N3O/c1-2-6-11-10(5-1)12-13(18-11)14(16-9-15-12)17-7-3-4-8-17/h1-2,5-6,9H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9253 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -4.3396	SlogP: 2.9762	Reactive groups: 0

Topological Properties
Globularity: 0.0341135	Sterimol/B1: 2.66666	Sterimol/B2: 3.4239	Sterimol/B3: 4.2117
Sterimol/B4: 5.4526	Sterimol/L: 14.1484

Surface and Volume Properties
Accessible surface: 453.758	Positive charged surface: 322.731	Negative charged surface: 125.183	Volume: 229.125
Hydrophobic surface: 364.905	Hydrophilic surface: 88.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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.