MMsINC Database Search


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MMsINC code: MMs03268165

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C1NN=C2C(C1)CCCc1cc(NC(=O)C)ccc12

InChI:

InChI=1/C15H17N3O2/c1-9(19)16-12-5-6-13-10(7-12)3-2-4-11-8-14(20)17-18-15(11)13/h5-7,11H,2-4,8H2,1H3,(H,16,19)(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5007 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.28005	SlogP: 1.82147	Reactive groups: 0

Topological Properties
Globularity: 0.0696316	Sterimol/B1: 3.22244	Sterimol/B2: 3.51178	Sterimol/B3: 4.52468
Sterimol/B4: 4.57686	Sterimol/L: 15.5642

Surface and Volume Properties
Accessible surface: 488.03	Positive charged surface: 307.818	Negative charged surface: 180.212	Volume: 254.875
Hydrophobic surface: 340.271	Hydrophilic surface: 147.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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.