MMsINC Database Search


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MMsINC code: MMs02445211

Type: Neutral
Formula: C₁₀H₁₄N₄O₂

SMILES:

O=C1NC=Nc2n(cnc12)CCCCCO

InChI:

InChI=1/C10H14N4O2/c15-5-3-1-2-4-14-7-13-8-9(14)11-6-12-10(8)16/h6-7,15H,1-5H2,(H,11,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0954 kcal/mol

Physical Properties
Molecular Weight: 222.248 g/mol	logS: -1.45291	SlogP: 0.7153	Reactive groups: 0

Topological Properties
Globularity: 0.0519293	Sterimol/B1: 2.52439	Sterimol/B2: 2.85871	Sterimol/B3: 3.32504
Sterimol/B4: 6.56433	Sterimol/L: 15.1052

Surface and Volume Properties
Accessible surface: 445.118	Positive charged surface: 343.691	Negative charged surface: 101.427	Volume: 209
Hydrophobic surface: 256.274	Hydrophilic surface: 188.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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.