MMsINC Database Search


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MMsINC code: MMs03404420

Type: Neutral
Formula: C₆H₁₃N₄O₂-

SMILES:

OC(=O)C([NH-])CCCN=C(N)N

InChI:

InChI=1/C6H13N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4,7H,1-3H2,(H,11,12)(H4,8,9,10)/q-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5193 kcal/mol

Physical Properties
Molecular Weight: 173.196 g/mol	logS: -0.02621	SlogP: -1.2239	Reactive groups: 0

Topological Properties
Globularity: 0.0631181	Sterimol/B1: 3.00052	Sterimol/B2: 3.32169	Sterimol/B3: 3.43606
Sterimol/B4: 3.9714	Sterimol/L: 12.8453

Surface and Volume Properties
Accessible surface: 388.187	Positive charged surface: 272.872	Negative charged surface: 115.316	Volume: 162.875
Hydrophobic surface: 105.228	Hydrophilic surface: 282.959

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	Acid groups: 1	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.