MMsINC Database Search


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MMsINC code: MMs02351958

Type: Neutral
Formula: C₁₀H₁₃N₅O

SMILES:

[O-][n+]1cnc2n(cnc2c1N)C1CCCC1

InChI:

InChI=1/C10H13N5O/c11-9-8-10(13-6-15(9)16)14(5-12-8)7-3-1-2-4-7/h5-7H,1-4,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6138 kcal/mol

Physical Properties
Molecular Weight: 219.248 g/mol	logS: -2.6873	SlogP: 0.8575	Reactive groups: 0

Topological Properties
Globularity: 0.0815694	Sterimol/B1: 2.19696	Sterimol/B2: 3.40369	Sterimol/B3: 3.42932
Sterimol/B4: 5.8649	Sterimol/L: 12.8361

Surface and Volume Properties
Accessible surface: 412.266	Positive charged surface: 301.696	Negative charged surface: 110.569	Volume: 203.25
Hydrophobic surface: 257.585	Hydrophilic surface: 154.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.