MMsINC Database Search


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MMsINC code: MMs01465468

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(CC)C)C

InChI:

InChI=1/C14H17N3O2/c1-4-9(2)15-13(18)12-10-7-5-6-8-11(10)14(19)17(3)16-12/h5-9H,4H2,1-3H3,(H,15,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.846 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.11422	SlogP: 1.391	Reactive groups: 0

Topological Properties
Globularity: 0.0908567	Sterimol/B1: 2.11959	Sterimol/B2: 4.85246	Sterimol/B3: 5.48497
Sterimol/B4: 5.84929	Sterimol/L: 13.4513

Surface and Volume Properties
Accessible surface: 499.165	Positive charged surface: 339.359	Negative charged surface: 159.807	Volume: 253.125
Hydrophobic surface: 380.656	Hydrophilic surface: 118.509

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.