MMsINC Database Search


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MMsINC code: MMs03663128

Type: Neutral
Formula: C₈H₁₃N₃O₂

SMILES:

OC(=O)C(N(C)C)Cc1[nH]cnc1

InChI:

InChI=1/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0567 kcal/mol

Physical Properties
Molecular Weight: 183.211 g/mol	logS: -0.07078	SlogP: -0.03303	Reactive groups: 0

Topological Properties
Globularity: 0.231843	Sterimol/B1: 2.32817	Sterimol/B2: 3.2233	Sterimol/B3: 4.56519
Sterimol/B4: 5.36251	Sterimol/L: 11.1594

Surface and Volume Properties
Accessible surface: 360.893	Positive charged surface: 291.953	Negative charged surface: 68.9402	Volume: 175.75
Hydrophobic surface: 230.196	Hydrophilic surface: 130.697

Pharmacophoric Properties
Hydrogen bond donors: 4	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.