MMsINC Database Search


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MMsINC code: MMs02628810

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C1N(N(C)C)Cc2c1[nH]c1c2cccc1

InChI:

InChI=1/C12H13N3O/c1-14(2)15-7-9-8-5-3-4-6-10(8)13-11(9)12(15)16/h3-6,13H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3195 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -1.76311	SlogP: 1.8667	Reactive groups: 0

Topological Properties
Globularity: 0.0632438	Sterimol/B1: 2.38719	Sterimol/B2: 3.91728	Sterimol/B3: 4.04619
Sterimol/B4: 4.75862	Sterimol/L: 13.5631

Surface and Volume Properties
Accessible surface: 427.935	Positive charged surface: 298.295	Negative charged surface: 123.756	Volume: 210.5
Hydrophobic surface: 351.322	Hydrophilic surface: 76.613

Pharmacophoric Properties
Hydrogen bond donors: 1	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.