MMsINC Database Search


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MMsINC code: MMs03695391

Type: Neutral
Formula: C₆H₁₃N₃O₂

SMILES:

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

InChI:

InChI=1/C6H13N3O2/c1-2-3-4(5(10)11)9-6(7)8/h4H,2-3H2,1H3,(H,10,11)(H4,7,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.95296 kcal/mol

Physical Properties
Molecular Weight: 159.189 g/mol	logS: -0.95112	SlogP: -0.4869	Reactive groups: 0

Topological Properties
Globularity: 0.198958	Sterimol/B1: 2.53416	Sterimol/B2: 2.86638	Sterimol/B3: 3.38874
Sterimol/B4: 6.99683	Sterimol/L: 9.9811

Surface and Volume Properties
Accessible surface: 363.24	Positive charged surface: 260.093	Negative charged surface: 103.147	Volume: 153.375
Hydrophobic surface: 121.336	Hydrophilic surface: 241.904

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.