MMsINC Database Search


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MMsINC code: MMs02301746

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(Nc1cc2c(nc(cc2N)C)cc1)C(C)C

InChI:

InChI=1/C14H17N3O/c1-8(2)14(18)17-10-4-5-13-11(7-10)12(15)6-9(3)16-13/h4-8H,1-3H3,(H2,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9992 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.62068	SlogP: 2.71992	Reactive groups: 0

Topological Properties
Globularity: 0.0242779	Sterimol/B1: 2.62365	Sterimol/B2: 3.13977	Sterimol/B3: 3.45375
Sterimol/B4: 5.6623	Sterimol/L: 15.5288

Surface and Volume Properties
Accessible surface: 486.409	Positive charged surface: 318.355	Negative charged surface: 162.743	Volume: 245.625
Hydrophobic surface: 343.447	Hydrophilic surface: 142.962

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