MMsINC Database Search


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MMsINC code: MMs03181114

Type: Neutral
Formula: C₁₀H₁₆N₄O₂

SMILES:

OCC1CC(n2cnc(C(=O)N)c2N)CC1

InChI:

InChI=1/C10H16N4O2/c11-9-8(10(12)16)13-5-14(9)7-2-1-6(3-7)4-15/h5-7,15H,1-4,11H2,(H2,12,16)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6943 kcal/mol

Physical Properties
Molecular Weight: 224.264 g/mol	logS: -0.94823	SlogP: -0.0068	Reactive groups: 0

Topological Properties
Globularity: 0.0906252	Sterimol/B1: 2.22923	Sterimol/B2: 3.21401	Sterimol/B3: 3.78727
Sterimol/B4: 5.20096	Sterimol/L: 14.7061

Surface and Volume Properties
Accessible surface: 435.245	Positive charged surface: 330.816	Negative charged surface: 104.429	Volume: 212
Hydrophobic surface: 220.804	Hydrophilic surface: 214.441

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.