MMsINC Database Search


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MMsINC code: MMs03131627

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(n2c3N=C(NC(=O)c3nc2)N)C(O)CC1CO

InChI:

InChI=1/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7663 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -1.06997	SlogP: -1.6911	Reactive groups: 0

Topological Properties
Globularity: 0.0658846	Sterimol/B1: 2.38695	Sterimol/B2: 2.83085	Sterimol/B3: 3.31947
Sterimol/B4: 6.29728	Sterimol/L: 13.541

Surface and Volume Properties
Accessible surface: 461.761	Positive charged surface: 338.798	Negative charged surface: 122.963	Volume: 222.625
Hydrophobic surface: 174.586	Hydrophilic surface: 287.175

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.