MMsINC Database Search


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MMsINC code: MMs00424294

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

O=C(NCC(n1nc(nc1C)C)C)c1ccccc1

InChI:

InChI=1/C14H18N4O/c1-10(18-12(3)16-11(2)17-18)9-15-14(19)13-7-5-4-6-8-13/h4-8,10H,9H2,1-3H3,(H,15,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2373 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -2.12965	SlogP: 1.98144	Reactive groups: 0

Topological Properties
Globularity: 0.0687159	Sterimol/B1: 2.47538	Sterimol/B2: 3.5367	Sterimol/B3: 4.17568
Sterimol/B4: 6.12747	Sterimol/L: 16.4332

Surface and Volume Properties
Accessible surface: 522.452	Positive charged surface: 318.098	Negative charged surface: 204.354	Volume: 261.875
Hydrophobic surface: 427.387	Hydrophilic surface: 95.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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.