MMsINC Database Search


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MMsINC code: MMs02212585

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

OC(CNc1ncccn1)c1ccccc1

InChI:

InChI=1/C12H13N3O/c16-11(10-5-2-1-3-6-10)9-15-12-13-7-4-8-14-12/h1-8,11,16H,9H2,(H,13,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2563 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.2513	SlogP: 1.7176	Reactive groups: 0

Topological Properties
Globularity: 0.0904621	Sterimol/B1: 3.25281	Sterimol/B2: 3.57776	Sterimol/B3: 3.66492
Sterimol/B4: 4.77603	Sterimol/L: 14.4844

Surface and Volume Properties
Accessible surface: 450.793	Positive charged surface: 302.768	Negative charged surface: 148.024	Volume: 214
Hydrophobic surface: 356.37	Hydrophilic surface: 94.423

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.