MMsINC Database Search


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MMsINC code: MMs00482439

Type: Neutral
Formula: C₇H₁₁N₃O₂

SMILES:

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

InChI:

InChI=1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3095 kcal/mol

Physical Properties
Molecular Weight: 169.184 g/mol	logS: 0.24174	SlogP: -0.26633	Reactive groups: 0

Topological Properties
Globularity: 0.0557268	Sterimol/B1: 2.59706	Sterimol/B2: 2.92056	Sterimol/B3: 3.40981
Sterimol/B4: 4.12646	Sterimol/L: 11.8451

Surface and Volume Properties
Accessible surface: 370.224	Positive charged surface: 290.762	Negative charged surface: 79.4619	Volume: 162.75
Hydrophobic surface: 204.289	Hydrophilic surface: 165.935

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.