MMsINC Database Search


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MMsINC code: MMs02408632

Type: Neutral
Formula: C₁₀H₁₃N₃O₂

SMILES:

O=C(N(N=O)C)NCCc1ccccc1

InChI:

InChI=1/C10H13N3O2/c1-13(12-15)10(14)11-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1163 kcal/mol

Physical Properties
Molecular Weight: 207.233 g/mol	logS: -1.86705	SlogP: 1.55187	Reactive groups: 0

Topological Properties
Globularity: 0.0707336	Sterimol/B1: 2.53219	Sterimol/B2: 3.61454	Sterimol/B3: 3.62915
Sterimol/B4: 4.38007	Sterimol/L: 14.6091

Surface and Volume Properties
Accessible surface: 435.462	Positive charged surface: 261.584	Negative charged surface: 173.878	Volume: 198.375
Hydrophobic surface: 384.993	Hydrophilic surface: 50.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.