MMsINC Database Search


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MMsINC code: MMs03213298

Type: Neutral
Formula: C₁₁H₁₇N₃O₂

SMILES:

OC(CCCN(N=O)C)(C)c1cccnc1

InChI:

InChI=1/C11H17N3O2/c1-11(15,6-4-8-14(2)13-16)10-5-3-7-12-9-10/h3,5,7,9,15H,4,6,8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0679 kcal/mol

Physical Properties
Molecular Weight: 223.276 g/mol	logS: -0.8288	SlogP: 1.994	Reactive groups: 0

Topological Properties
Globularity: 0.0982592	Sterimol/B1: 2.19812	Sterimol/B2: 2.3118	Sterimol/B3: 4.83608
Sterimol/B4: 4.96588	Sterimol/L: 14.5528

Surface and Volume Properties
Accessible surface: 455.357	Positive charged surface: 312.464	Negative charged surface: 142.893	Volume: 220.875
Hydrophobic surface: 390.002	Hydrophilic surface: 65.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.