MMsINC Database Search


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MMsINC code: MMs03404336

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.88452 kcal/mol

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

Topological Properties
Globularity: 0.0905597	Sterimol/B1: 2.52434	Sterimol/B2: 3.39158	Sterimol/B3: 3.62245
Sterimol/B4: 3.67353	Sterimol/L: 13.1181

Surface and Volume Properties
Accessible surface: 387.639	Positive charged surface: 272.855	Negative charged surface: 114.784	Volume: 162.25
Hydrophobic surface: 104.801	Hydrophilic surface: 282.838

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.