MMsINC Database Search


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MMsINC code: MMs02334083

Type: Neutral
Formula: C₇H₇N₃O₂

SMILES:

O(\N=C\c1ncccc1)C(=O)N

InChI:

InChI=1/C7H7N3O2/c8-7(11)12-10-5-6-3-1-2-4-9-6/h1-5H,(H2,8,11)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6673 kcal/mol

Physical Properties
Molecular Weight: 165.152 g/mol	logS: -0.75631	SlogP: 0.5108	Reactive groups: 0

Topological Properties
Globularity: 7.42012e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09878	Sterimol/B3: 3.06
Sterimol/B4: 4.75525	Sterimol/L: 12.8391

Surface and Volume Properties
Accessible surface: 362.133	Positive charged surface: 240.054	Negative charged surface: 122.079	Volume: 149.625
Hydrophobic surface: 191.687	Hydrophilic surface: 170.446

Pharmacophoric Properties
Hydrogen bond donors: 1	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.