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MMsINC code: MMs03217460

Type: Neutral
Formula: C₈H₁₁N₅O

SMILES:

O(C\C=N\N=C(N)N)c1cccnc1

InChI:

InChI=1/C8H11N5O/c9-8(10)13-12-4-5-14-7-2-1-3-11-6-7/h1-4,6H,5H2,(H4,9,10,13)/b12-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1569 kcal/mol

Physical Properties
Molecular Weight: 193.21 g/mol	logS: -0.7369	SlogP: -0.2804	Reactive groups: 0

Topological Properties
Globularity: 0.0361077	Sterimol/B1: 2.097	Sterimol/B2: 2.98881	Sterimol/B3: 3.86336
Sterimol/B4: 3.92984	Sterimol/L: 15.224

Surface and Volume Properties
Accessible surface: 428.349	Positive charged surface: 324.639	Negative charged surface: 103.71	Volume: 182
Hydrophobic surface: 225.445	Hydrophilic surface: 202.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.