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MMsINC code: MMs02815449

Type: Neutral
Formula: C₇H₉N₅O₂

SMILES:

O=C1N(N)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C7H9N5O2/c1-10-3-9-5-4(10)6(13)12(8)7(14)11(5)2/h3H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7185 kcal/mol

Physical Properties
Molecular Weight: 195.182 g/mol	logS: -0.77425	SlogP: -0.335	Reactive groups: 0

Topological Properties
Globularity: 0.0295384	Sterimol/B1: 2.51702	Sterimol/B2: 2.5603	Sterimol/B3: 4.21933
Sterimol/B4: 4.86477	Sterimol/L: 10.4716

Surface and Volume Properties
Accessible surface: 361.971	Positive charged surface: 281.75	Negative charged surface: 80.2215	Volume: 168.25
Hydrophobic surface: 200.335	Hydrophilic surface: 161.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.