MMsINC Database Search


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MMsINC code: MMs00592729

Type: Neutral
Formula: C₁₀H₁₁N₃O₂

SMILES:

O=C1NNC(=O)c2c1cc(N(C)C)cc2

InChI:

InChI=1/C10H11N3O2/c1-13(2)6-3-4-7-8(5-6)10(15)12-11-9(7)14/h3-5H,1-2H3,(H,11,14)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7174 kcal/mol

Physical Properties
Molecular Weight: 205.217 g/mol	logS: -1.86531	SlogP: 0.1408	Reactive groups: 0

Topological Properties
Globularity: 0.0154548	Sterimol/B1: 2.37515	Sterimol/B2: 2.51431	Sterimol/B3: 3.46341
Sterimol/B4: 5.37955	Sterimol/L: 12.1298

Surface and Volume Properties
Accessible surface: 382.419	Positive charged surface: 267.707	Negative charged surface: 114.712	Volume: 187.75
Hydrophobic surface: 229.879	Hydrophilic surface: 152.54

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

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.