MMsINC Database Search


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MMsINC code: MMs02815847

Type: Neutral
Formula: C₆H₈N₄O₃

SMILES:

O=C(NCC)c1[nH]cnc1[N+](=O)[O-]

InChI:

InChI=1/C6H8N4O3/c1-2-7-6(11)4-5(10(12)13)9-3-8-4/h3H,2H2,1H3,(H,7,11)(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5048 kcal/mol

Physical Properties
Molecular Weight: 184.155 g/mol	logS: -1.71685	SlogP: 0.0676	Reactive groups: 0

Topological Properties
Globularity: 0.0213933	Sterimol/B1: 2.37561	Sterimol/B2: 2.37688	Sterimol/B3: 3.95318
Sterimol/B4: 4.75364	Sterimol/L: 11.8852

Surface and Volume Properties
Accessible surface: 360.935	Positive charged surface: 223.705	Negative charged surface: 137.23	Volume: 153.25
Hydrophobic surface: 165.04	Hydrophilic surface: 195.895

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.