MMsINC Database Search


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MMsINC code: MMs00108625

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(NN1CCCCC1)c1cccnc1

InChI:

InChI=1/C11H15N3O/c15-11(10-5-4-6-12-9-10)13-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7568 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -0.79989	SlogP: 1.2123	Reactive groups: 0

Topological Properties
Globularity: 0.0902178	Sterimol/B1: 2.95879	Sterimol/B2: 3.32078	Sterimol/B3: 3.71853
Sterimol/B4: 4.00286	Sterimol/L: 14.119

Surface and Volume Properties
Accessible surface: 427.812	Positive charged surface: 324.831	Negative charged surface: 102.981	Volume: 205.5
Hydrophobic surface: 374.643	Hydrophilic surface: 53.169

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.