MMsINC Database Search


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MMsINC code: MMs00003486

Type: Ionized
Formula: C₇H₁₂N₃O₂+

SMILES:

O(C(=O)C(N)Cc1[nH+]c[nH]c1)C

InChI:

InChI=1/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7024 kcal/mol

Physical Properties
Molecular Weight: 170.192 g/mol	logS: -0.25219	SlogP: -1.12843	Reactive groups: 0

Topological Properties
Globularity: 0.0552623	Sterimol/B1: 2.60863	Sterimol/B2: 2.74358	Sterimol/B3: 3.26928
Sterimol/B4: 5.09939	Sterimol/L: 12.0069

Surface and Volume Properties
Accessible surface: 379.309	Positive charged surface: 336.61	Negative charged surface: 42.6994	Volume: 165.25
Hydrophobic surface: 182.567	Hydrophilic surface: 196.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00003485
ACROSORGANICS-ZINC00057613