MMsINC Database Search


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MMsINC code: MMs00484951

Type: Neutral
Formula: C₇H₁₁N₃O₂

SMILES:

OC(=O)C(N)(Cc1nc[nH]c1)C

InChI:

InChI=1/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9116 kcal/mol

Physical Properties
Molecular Weight: 169.184 g/mol	logS: -0.19146	SlogP: -0.24583	Reactive groups: 0

Topological Properties
Globularity: 0.15411	Sterimol/B1: 2.00912	Sterimol/B2: 3.1469	Sterimol/B3: 3.68467
Sterimol/B4: 5.2723	Sterimol/L: 11.2106

Surface and Volume Properties
Accessible surface: 348.712	Positive charged surface: 255.807	Negative charged surface: 92.9045	Volume: 156.125
Hydrophobic surface: 150.782	Hydrophilic surface: 197.93

Pharmacophoric Properties
Hydrogen bond donors: 5	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.