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MMsINC code: MMs03949036

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

O=C1C=C(NCCc2nc[nH]c2)CC1

InChI:

InChI=1/C10H13N3O/c14-10-2-1-8(5-10)12-4-3-9-6-11-7-13-9/h5-7,12H,1-4H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2182 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -0.75939	SlogP: 0.78857	Reactive groups: 1

Topological Properties
Globularity: 0.0417114	Sterimol/B1: 2.19437	Sterimol/B2: 2.76017	Sterimol/B3: 3.41138
Sterimol/B4: 4.9159	Sterimol/L: 13.5559

Surface and Volume Properties
Accessible surface: 417.948	Positive charged surface: 298.802	Negative charged surface: 119.146	Volume: 188.75
Hydrophobic surface: 281.548	Hydrophilic surface: 136.4

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03949037
TOSLAB-ZINC04741502