MMsINC Database Search


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MMsINC code: MMs03288636

Type: Neutral
Formula: C₉H₁₅N₃O₂

SMILES:

OC(=O)C(N)Cc1[nH]c(nc1)C(C)C

InChI:

InChI=1/C9H15N3O2/c1-5(2)8-11-4-6(12-8)3-7(10)9(13)14/h4-5,7H,3,10H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2911 kcal/mol

Physical Properties
Molecular Weight: 197.238 g/mol	logS: -0.26008	SlogP: 0.48747	Reactive groups: 0

Topological Properties
Globularity: 0.11237	Sterimol/B1: 2.45909	Sterimol/B2: 2.85578	Sterimol/B3: 4.7182
Sterimol/B4: 4.86173	Sterimol/L: 13.1259

Surface and Volume Properties
Accessible surface: 421.512	Positive charged surface: 305.825	Negative charged surface: 115.687	Volume: 193.75
Hydrophobic surface: 211.979	Hydrophilic surface: 209.533

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.