MMsINC Database Search


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MMsINC code: MMs03548238

Type: Neutral
Formula: C₁₃H₁₇N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2N=C3N(CCCN3)C(=O)c2nc1

InChI:

InChI=1/C13H17N5O4/c19-5-8-7(20)4-9(22-8)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)21/h6-9,19-20H,1-5H2,(H,14,16)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0934 kcal/mol

Physical Properties
Molecular Weight: 307.31 g/mol	logS: -1.2086	SlogP: -0.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0549653	Sterimol/B1: 2.60376	Sterimol/B2: 3.09916	Sterimol/B3: 3.76694
Sterimol/B4: 5.94859	Sterimol/L: 15.96

Surface and Volume Properties
Accessible surface: 518.605	Positive charged surface: 401.026	Negative charged surface: 117.578	Volume: 266.625
Hydrophobic surface: 294.546	Hydrophilic surface: 224.059

Pharmacophoric Properties
Hydrogen bond donors: 3	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.