MMsINC Database Search


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MMsINC code: MMs00005194

Type: Neutral
Formula: C₅H₄N₄O

SMILES:

O=C1NC=Nc2[nH]cnc12

InChI:

InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8858 kcal/mol

Physical Properties
Molecular Weight: 136.114 g/mol	logS: -1.15613	SlogP: -0.1871	Reactive groups: 0

Topological Properties
Globularity: 2.14161e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09897	Sterimol/B3: 3.73046
Sterimol/B4: 3.79403	Sterimol/L: 9.25611

Surface and Volume Properties
Accessible surface: 281.902	Positive charged surface: 193.381	Negative charged surface: 88.5209	Volume: 112.125
Hydrophobic surface: 107.046	Hydrophilic surface: 174.856

Pharmacophoric Properties
Hydrogen bond donors: 3	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.