MMsINC Database Search


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MMsINC code: MMs01252210

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O1CCCC1CNc1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C15H15N3O2/c1-2-6-12-11(5-1)13-14(20-12)15(18-9-17-13)16-8-10-4-3-7-19-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,16,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4289 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -4.35129	SlogP: 2.9669	Reactive groups: 0

Topological Properties
Globularity: 0.0253936	Sterimol/B1: 3.0478	Sterimol/B2: 3.19064	Sterimol/B3: 4.00328
Sterimol/B4: 6.06503	Sterimol/L: 16.5324

Surface and Volume Properties
Accessible surface: 512.787	Positive charged surface: 370.447	Negative charged surface: 136.496	Volume: 254.125
Hydrophobic surface: 407.237	Hydrophilic surface: 105.55

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.