MMsINC Database Search


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MMsINC code: MMs03266453

Type: Neutral
Formula: C₇H₉N₃O₃

SMILES:

OC(=O)C(N)Cc1ncn(c1)C=O

InChI:

InChI=1/C7H9N3O3/c8-6(7(12)13)1-5-2-10(4-11)3-9-5/h2-4,6H,1,8H2,(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9015 kcal/mol

Physical Properties
Molecular Weight: 183.167 g/mol	logS: -0.04185	SlogP: -1.12423	Reactive groups: 0

Topological Properties
Globularity: 0.048869	Sterimol/B1: 2.56165	Sterimol/B2: 2.894	Sterimol/B3: 3.11426
Sterimol/B4: 4.63088	Sterimol/L: 12.4266

Surface and Volume Properties
Accessible surface: 364.113	Positive charged surface: 243.406	Negative charged surface: 120.707	Volume: 160.625
Hydrophobic surface: 135.232	Hydrophilic surface: 228.881

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.