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MMsINC code: MMs02457306

Type: Ionized
Formula: C₆H₁₁N₄O₂+

SMILES:

O=C(NO)C([NH3+])Cc1nc[nH]c1

InChI:

InChI=1/C6H10N4O2/c7-5(6(11)10-12)1-4-2-8-3-9-4/h2-3,5,12H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7855 kcal/mol

Physical Properties
Molecular Weight: 171.18 g/mol	logS: 0.07403	SlogP: -1.93193	Reactive groups: 0

Topological Properties
Globularity: 0.0565146	Sterimol/B1: 2.56293	Sterimol/B2: 2.86816	Sterimol/B3: 3.04086
Sterimol/B4: 5.08044	Sterimol/L: 11.9654

Surface and Volume Properties
Accessible surface: 358.099	Positive charged surface: 266.475	Negative charged surface: 91.6238	Volume: 153.375
Hydrophobic surface: 135.378	Hydrophilic surface: 222.721

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02457305
NCID-ZINC05385344