MMsINC Database Search


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MMsINC code: MMs03201736

Type: Neutral
Formula: C₄H₈N₄O₂

SMILES:

OC(=O)C(N)CCN=[N+]=[N-]

InChI:

InChI=1/C4H8N4O2/c5-3(4(9)10)1-2-7-8-6/h3H,1-2,5H2,(H,9,10)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3176 kcal/mol

Physical Properties
Molecular Weight: 144.134 g/mol	logS: 0.35437	SlogP: 0.0987	Reactive groups: 1

Topological Properties
Globularity: 0.128965	Sterimol/B1: 2.5392	Sterimol/B2: 2.71273	Sterimol/B3: 3.27293
Sterimol/B4: 4.29046	Sterimol/L: 11.359

Surface and Volume Properties
Accessible surface: 321.507	Positive charged surface: 171.556	Negative charged surface: 149.951	Volume: 125.75
Hydrophobic surface: 81.3833	Hydrophilic surface: 240.1237

Pharmacophoric Properties
Hydrogen bond donors: 3	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.