MMsINC Database Search


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MMsINC code: MMs00846209

Type: Neutral
Formula: C₁₀H₁₃N₅O

SMILES:

O1CCN(CC1)c1ncnc2[nH]c(nc12)C

InChI:

InChI=1/C10H13N5O/c1-7-13-8-9(14-7)11-6-12-10(8)15-2-4-16-5-3-15/h6H,2-5H2,1H3,(H,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8199 kcal/mol

Physical Properties
Molecular Weight: 219.248 g/mol	logS: -1.99438	SlogP: 0.49792	Reactive groups: 0

Topological Properties
Globularity: 0.0572304	Sterimol/B1: 2.55531	Sterimol/B2: 2.75912	Sterimol/B3: 3.4495
Sterimol/B4: 7.32322	Sterimol/L: 12.5467

Surface and Volume Properties
Accessible surface: 418.795	Positive charged surface: 352.926	Negative charged surface: 65.8687	Volume: 202.875
Hydrophobic surface: 298.812	Hydrophilic surface: 119.983

Pharmacophoric Properties
Hydrogen bond donors: 3	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.