MMsINC Database Search


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MMsINC code: MMs03082364

Type: Neutral
Formula: C₇H₁₅N₃O₂

SMILES:

OC(=O)C(N)CCC\N=C(/N)\C

InChI:

InChI=1/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2014 kcal/mol

Physical Properties
Molecular Weight: 173.216 g/mol	logS: -0.06197	SlogP: -0.4444	Reactive groups: 0

Topological Properties
Globularity: 0.0661281	Sterimol/B1: 2.26104	Sterimol/B2: 3.01228	Sterimol/B3: 3.42282
Sterimol/B4: 5.02685	Sterimol/L: 12.8087

Surface and Volume Properties
Accessible surface: 391.89	Positive charged surface: 279.674	Negative charged surface: 112.216	Volume: 172.125
Hydrophobic surface: 160.8	Hydrophilic surface: 231.09

Pharmacophoric Properties
Hydrogen bond donors: 4	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.