MMsINC Database Search


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MMsINC code: MMs03181109

Type: Neutral
Formula: C₁₀H₁₆N₄O₄

SMILES:

OC1C(O)C(n2cnc(C(=O)N)c2N)CC1CO

InChI:

InChI=1/C10H16N4O4/c11-9-6(10(12)18)13-3-14(9)5-1-4(2-15)7(16)8(5)17/h3-5,7-8,15-17H,1-2,11H2,(H2,12,18)/t4-,5-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5073 kcal/mol

Physical Properties
Molecular Weight: 256.262 g/mol	logS: -0.13961	SlogP: -2.0652	Reactive groups: 0

Topological Properties
Globularity: 0.152744	Sterimol/B1: 2.77804	Sterimol/B2: 3.68855	Sterimol/B3: 4.21501
Sterimol/B4: 5.0224	Sterimol/L: 13.6031

Surface and Volume Properties
Accessible surface: 440.75	Positive charged surface: 337.427	Negative charged surface: 103.322	Volume: 225.25
Hydrophobic surface: 164.224	Hydrophilic surface: 276.526

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.