MMsINC Database Search


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MMsINC code: MMs00483267

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1858 kcal/mol

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

Topological Properties
Globularity: 0.168776	Sterimol/B1: 2.16183	Sterimol/B2: 3.27435	Sterimol/B3: 3.91994
Sterimol/B4: 4.89419	Sterimol/L: 11.3053

Surface and Volume Properties
Accessible surface: 347.855	Positive charged surface: 250.614	Negative charged surface: 97.2413	Volume: 156.125
Hydrophobic surface: 151.034	Hydrophilic surface: 196.821

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.