MMsINC Database Search


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MMsINC code: MMs03189581

Type: Neutral
Formula: C₉H₁₄N₄O₄

SMILES:

O1C(n2cnc(C(=O)N)c2N)C(O)CC1CO

InChI:

InChI=1/C9H14N4O4/c10-7-6(8(11)16)12-3-13(7)9-5(15)1-4(2-14)17-9/h3-5,9,14-15H,1-2,10H2,(H2,11,16)/t4-,5+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5301 kcal/mol

Physical Properties
Molecular Weight: 242.235 g/mol	logS: -0.28919	SlogP: -1.6996	Reactive groups: 0

Topological Properties
Globularity: 0.0702006	Sterimol/B1: 2.43307	Sterimol/B2: 2.8727	Sterimol/B3: 3.26914
Sterimol/B4: 5.9189	Sterimol/L: 13.7461

Surface and Volume Properties
Accessible surface: 438.615	Positive charged surface: 330.553	Negative charged surface: 108.063	Volume: 208.5
Hydrophobic surface: 177.703	Hydrophilic surface: 260.912

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.