MMsINC Database Search


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MMsINC code: MMs02671406

Type: Neutral
Formula: C₇H₇N₃O₂

SMILES:

O=C(N)c1ccncc1C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2133 kcal/mol

Physical Properties
Molecular Weight: 165.152 g/mol	logS: -0.63098	SlogP: -0.7206	Reactive groups: 0

Topological Properties
Globularity: 0.0465372	Sterimol/B1: 2.64885	Sterimol/B2: 2.7658	Sterimol/B3: 3.61211
Sterimol/B4: 5.10827	Sterimol/L: 9.13676

Surface and Volume Properties
Accessible surface: 325.949	Positive charged surface: 227.56	Negative charged surface: 98.3895	Volume: 143.625
Hydrophobic surface: 123.151	Hydrophilic surface: 202.798

Pharmacophoric Properties
Hydrogen bond donors: 2	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.