MMsINC Database Search


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MMsINC code: MMs02230626

Type: Neutral
Formula: C₄H₇N₅O

SMILES:

ONC(=N)c1[nH]cnc1N

InChI:

InChI=1/C4H7N5O/c5-3-2(4(6)9-10)7-1-8-3/h1,10H,5H2,(H2,6,9)(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4974 kcal/mol

Physical Properties
Molecular Weight: 141.134 g/mol	logS: -0.43043	SlogP: -0.70393	Reactive groups: 0

Topological Properties
Globularity: 0.120491	Sterimol/B1: 2.097	Sterimol/B2: 3.14411	Sterimol/B3: 3.38214
Sterimol/B4: 4.66346	Sterimol/L: 10.3146

Surface and Volume Properties
Accessible surface: 311.837	Positive charged surface: 224.598	Negative charged surface: 87.2393	Volume: 121.25
Hydrophobic surface: 60.2083	Hydrophilic surface: 251.6287

Pharmacophoric Properties
Hydrogen bond donors: 6	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.