MMsINC Database Search


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MMsINC code: MMs02614777

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O(CCCNC1=Nc2c(-n3c1cnc3C)cccc2)C

InChI:

InChI=1/C15H18N4O/c1-11-17-10-14-15(16-8-5-9-20-2)18-12-6-3-4-7-13(12)19(11)14/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8845 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -2.61585	SlogP: 2.19852	Reactive groups: 0

Topological Properties
Globularity: 0.0124736	Sterimol/B1: 2.38237	Sterimol/B2: 2.50579	Sterimol/B3: 3.08154
Sterimol/B4: 7.66458	Sterimol/L: 16.4042

Surface and Volume Properties
Accessible surface: 529.905	Positive charged surface: 390.829	Negative charged surface: 139.076	Volume: 269.625
Hydrophobic surface: 469.195	Hydrophilic surface: 60.71

Pharmacophoric Properties
Hydrogen bond donors: 1	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.