MMsINC Database Search


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MMsINC code: MMs01066747

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(NCC(C)c1ccccc1)c1[nH]nc(c1)C

InChI:

InChI=1/C14H17N3O/c1-10(12-6-4-3-5-7-12)9-15-14(18)13-8-11(2)16-17-13/h3-8,10H,9H2,1-2H3,(H,15,18)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9793 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.4645	SlogP: 2.25162	Reactive groups: 0

Topological Properties
Globularity: 0.0538427	Sterimol/B1: 3.39675	Sterimol/B2: 3.41849	Sterimol/B3: 3.80173
Sterimol/B4: 4.07887	Sterimol/L: 16.9388

Surface and Volume Properties
Accessible surface: 501.25	Positive charged surface: 299.983	Negative charged surface: 201.267	Volume: 248.25
Hydrophobic surface: 380.861	Hydrophilic surface: 120.389

Pharmacophoric Properties
Hydrogen bond donors: 3	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.