MMsINC Database Search


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MMsINC code: MMs02420960

Type: Neutral
Formula: C₁₀H₁₆N₄O₃

SMILES:

OC1CC(n2cnc(C(=O)N)c2N)CC1CO

InChI:

InChI=1/C10H16N4O3/c11-9-8(10(12)17)13-4-14(9)6-1-5(3-15)7(16)2-6/h4-7,15-16H,1-3,11H2,(H2,12,17)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5245 kcal/mol

Physical Properties
Molecular Weight: 240.263 g/mol	logS: -0.54392	SlogP: -1.036	Reactive groups: 0

Topological Properties
Globularity: 0.0966044	Sterimol/B1: 2.19687	Sterimol/B2: 2.92019	Sterimol/B3: 3.86889
Sterimol/B4: 5.04322	Sterimol/L: 14.6522

Surface and Volume Properties
Accessible surface: 442.335	Positive charged surface: 334.08	Negative charged surface: 108.255	Volume: 217.375
Hydrophobic surface: 190.881	Hydrophilic surface: 251.454

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.