MMsINC Database Search


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MMsINC code: MMs03288664

Type: Neutral
Formula: C₉H₁₅N₃O₂

SMILES:

OC(=O)C(N)Cc1ncn(c1)C(C)C

InChI:

InChI=1/C9H15N3O2/c1-6(2)12-4-7(11-5-12)3-8(10)9(13)14/h4-6,8H,3,10H2,1-2H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3323 kcal/mol

Physical Properties
Molecular Weight: 197.238 g/mol	logS: -0.41268	SlogP: 0.51387	Reactive groups: 0

Topological Properties
Globularity: 0.0833711	Sterimol/B1: 2.32771	Sterimol/B2: 3.12993	Sterimol/B3: 3.78033
Sterimol/B4: 4.7961	Sterimol/L: 13.5766

Surface and Volume Properties
Accessible surface: 414.91	Positive charged surface: 288.839	Negative charged surface: 126.071	Volume: 195.875
Hydrophobic surface: 211.099	Hydrophilic surface: 203.811

Pharmacophoric Properties
Hydrogen bond donors: 3	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.