MMsINC Database Search


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MMsINC code: MMs02326623

Type: Neutral
Formula: C₉H₁₃N₅O₂

SMILES:

Oc1c(\C=N\NC(N)=N)c(cnc1C)CO

InChI:

InChI=1/C9H13N5O2/c1-5-8(16)7(3-13-14-9(10)11)6(4-15)2-12-5/h2-3,15-16H,4H2,1H3,(H4,10,11,14)/b13-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.168 kcal/mol

Physical Properties
Molecular Weight: 223.236 g/mol	logS: -0.38254	SlogP: -0.32871	Reactive groups: 0

Topological Properties
Globularity: 0.0145379	Sterimol/B1: 2.42533	Sterimol/B2: 2.55614	Sterimol/B3: 5.00632
Sterimol/B4: 5.52535	Sterimol/L: 12.9058

Surface and Volume Properties
Accessible surface: 434.685	Positive charged surface: 334.108	Negative charged surface: 100.577	Volume: 205.75
Hydrophobic surface: 180.437	Hydrophilic surface: 254.248

Pharmacophoric Properties
Hydrogen bond donors: 5	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.