MMsINC Database Search


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MMsINC code: MMs02277854

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(COC1Cn1c2N=C(NC(=O)c2nc1)N)CO

InChI:

InChI=1/C10H13N5O4/c11-10-13-8-7(9(17)14-10)12-4-15(8)1-6-18-3-5(2-16)19-6/h4-6,16H,1-3H2,(H3,11,13,14,17)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.172 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -1.21338	SlogP: -1.4271	Reactive groups: 0

Topological Properties
Globularity: 0.0675281	Sterimol/B1: 2.38979	Sterimol/B2: 3.15854	Sterimol/B3: 3.52626
Sterimol/B4: 7.27513	Sterimol/L: 14.4207

Surface and Volume Properties
Accessible surface: 470.395	Positive charged surface: 361.369	Negative charged surface: 109.026	Volume: 222.75
Hydrophobic surface: 222.769	Hydrophilic surface: 247.626

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.