MMsINC Database Search


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MMsINC code: MMs02901691

Type: Neutral
Formula: C₈H₇N₅O

SMILES:

O=C\C=C\n1c2ncnc(N)c2nc1

InChI:

InChI=1/C8H7N5O/c9-7-6-8(11-4-10-7)13(5-12-6)2-1-3-14/h1-5H,(H2,9,10,11)/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7566 kcal/mol

Physical Properties
Molecular Weight: 189.178 g/mol	logS: -1.70321	SlogP: 0.0781	Reactive groups: 1

Topological Properties
Globularity: 1.04688e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09871	Sterimol/B3: 2.52904
Sterimol/B4: 5.8526	Sterimol/L: 13.1598

Surface and Volume Properties
Accessible surface: 370.96	Positive charged surface: 250.839	Negative charged surface: 120.121	Volume: 167.875
Hydrophobic surface: 144.283	Hydrophilic surface: 226.677

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.