MMsINC Database Search


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MMsINC code: MMs03202307

Type: Neutral
Formula: C₇H₇N₅O₃

SMILES:

O=C1N=C(N)N(OC(=O)C)c2nc[nH]c12

InChI:

InChI=1/C7H7N5O3/c1-3(13)15-12-5-4(9-2-10-5)6(14)11-7(12)8/h2H,1H3,(H,9,10)(H2,8,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3533 kcal/mol

Physical Properties
Molecular Weight: 209.165 g/mol	logS: -1.62852	SlogP: -0.8373	Reactive groups: 0

Topological Properties
Globularity: 0.0436517	Sterimol/B1: 2.53237	Sterimol/B2: 3.15407	Sterimol/B3: 3.2932
Sterimol/B4: 5.90208	Sterimol/L: 10.95

Surface and Volume Properties
Accessible surface: 373.458	Positive charged surface: 229.685	Negative charged surface: 143.773	Volume: 168.125
Hydrophobic surface: 156.809	Hydrophilic surface: 216.649

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.