MMsINC Database Search


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MMsINC code: MMs02095328

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C1C=CN(CCc2nc[nH]c2)C(C)=C1C

InChI:

InChI=1/C12H15N3O/c1-9-10(2)15(6-4-12(9)16)5-3-11-7-13-8-14-11/h4,6-8H,3,5H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9618 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -1.42338	SlogP: 1.64447	Reactive groups: 1

Topological Properties
Globularity: 0.0534593	Sterimol/B1: 2.54507	Sterimol/B2: 2.73602	Sterimol/B3: 3.121
Sterimol/B4: 6.09198	Sterimol/L: 13.5347

Surface and Volume Properties
Accessible surface: 434.706	Positive charged surface: 288.97	Negative charged surface: 145.736	Volume: 217.75
Hydrophobic surface: 322.881	Hydrophilic surface: 111.825

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02095329
KEYORGANICS-ZINC01384425