MMsINC Database Search


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MMsINC code: MMs03202006

Type: Neutral
Formula: C₇H₁₃N₃O₂

SMILES:

OC(=O)C(N)(CCCN)CC#N

InChI:

InChI=1/C7H13N3O2/c8-4-1-2-7(10,3-5-9)6(11)12/h1-4,8,10H2,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5721 kcal/mol

Physical Properties
Molecular Weight: 171.2 g/mol	logS: 0.36807	SlogP: -0.578916	Reactive groups: 0

Topological Properties
Globularity: 0.147695	Sterimol/B1: 3.29131	Sterimol/B2: 3.51921	Sterimol/B3: 3.52025
Sterimol/B4: 4.4302	Sterimol/L: 12.49

Surface and Volume Properties
Accessible surface: 370.213	Positive charged surface: 261.756	Negative charged surface: 108.457	Volume: 166
Hydrophobic surface: 122.763	Hydrophilic surface: 247.45

Pharmacophoric Properties
Hydrogen bond donors: 4	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.