MMsINC Database Search


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MMsINC code: MMs03205055

Type: Neutral
Formula: C₁₀H₁₁N₃O₂

SMILES:

OC(=O)C(N)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C10H11N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h1-4,6H,5,11H2,(H,12,13)(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3706 kcal/mol

Physical Properties
Molecular Weight: 205.217 g/mol	logS: -1.35863	SlogP: 0.51727	Reactive groups: 0

Topological Properties
Globularity: 0.033184	Sterimol/B1: 2.66143	Sterimol/B2: 3.35292	Sterimol/B3: 3.40243
Sterimol/B4: 4.46991	Sterimol/L: 13.4683

Surface and Volume Properties
Accessible surface: 408.079	Positive charged surface: 252.911	Negative charged surface: 155.168	Volume: 189.375
Hydrophobic surface: 234.108	Hydrophilic surface: 173.971

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.