MMsINC Database Search


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MMsINC code: MMs03469442

Type: Neutral
Formula: C₁₃H₁₈N₄O

SMILES:

O(CC1CCCCC1)c1nc(N)cc2[nH]cnc12

InChI:

InChI=1/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2173 kcal/mol

Physical Properties
Molecular Weight: 246.314 g/mol	logS: -3.11459	SlogP: 2.4992	Reactive groups: 0

Topological Properties
Globularity: 0.0428305	Sterimol/B1: 2.98453	Sterimol/B2: 3.27385	Sterimol/B3: 4.20477
Sterimol/B4: 6.0499	Sterimol/L: 14.2694

Surface and Volume Properties
Accessible surface: 488.31	Positive charged surface: 391.438	Negative charged surface: 96.8721	Volume: 242
Hydrophobic surface: 342.948	Hydrophilic surface: 145.362

Pharmacophoric Properties
Hydrogen bond donors: 3	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.