MMsINC Database Search


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MMsINC code: MMs02264087

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1C(CCC1n1c2N=C(NC(=O)c2nc1)N)CO

InChI:

InChI=1/C10H13N5O3/c11-10-13-8-7(9(17)14-10)12-4-15(8)6-2-1-5(3-16)18-6/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)=23.4846 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.47428	SlogP: -0.6619	Reactive groups: 0

Topological Properties
Globularity: 0.0589226	Sterimol/B1: 2.44319	Sterimol/B2: 3.05785	Sterimol/B3: 3.14385
Sterimol/B4: 5.90425	Sterimol/L: 13.5619

Surface and Volume Properties
Accessible surface: 449.722	Positive charged surface: 329.121	Negative charged surface: 120.6	Volume: 217.625
Hydrophobic surface: 205.316	Hydrophilic surface: 244.406

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.