MMsINC Database Search


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MMsINC code: MMs00752658

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

o1c2c(ncnc2NC(CC)C)c2c1cccc2

InChI:

InChI=1/C14H15N3O/c1-3-9(2)17-14-13-12(15-8-16-14)10-6-4-5-7-11(10)18-13/h4-9H,3H2,1-2H3,(H,15,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1358 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -4.51246	SlogP: 3.5864	Reactive groups: 0

Topological Properties
Globularity: 0.0740243	Sterimol/B1: 2.25806	Sterimol/B2: 2.68064	Sterimol/B3: 5.23123
Sterimol/B4: 6.82324	Sterimol/L: 14.3168

Surface and Volume Properties
Accessible surface: 477.881	Positive charged surface: 323.082	Negative charged surface: 149.238	Volume: 240.625
Hydrophobic surface: 354.006	Hydrophilic surface: 123.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.